Mrv1652307212017192D          

 13 13  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  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
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095968

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

> <INCHI_KEY>
JMFRWRFFLBVWSI-NSCUHMNNSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.282518540398367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.3545751346666668

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.623272763542836

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977738142035474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526341992450626

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
51.63660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferyl alcohol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095968

> <GENERIC_NAME>
Coniferyl alcohol

$$$$