Vanillactic acid.mol
  Mrv1652305271900322D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000913

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(CC(O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)

> <INCHI_KEY>
SVYIZYRTOYHQRE-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.57879576486937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.7232602623333333

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.944267618539813

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720183154089307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.835551710250905

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
51.90290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillactic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000913

> <GENERIC_NAME>
Vanillactic acid

> <SYNONYMS>
3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-hydroxy-3-methoxyphenyl)-Lactate; 3-(4-hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA

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