Mrv0541 02231219252D          

 10  9  0  0  0  0            999 V2000
   26.1343   -5.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2778   -3.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5632   -5.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1343   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4199   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8488   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9908   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7053   -5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5632   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002207

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)

> <INCHI_KEY>
SCAWECGFPWPHAR-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.821835404208088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-methylhexanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8671041569999995

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.280442797222399

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.765313027492492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8021102433447043

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
37.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyisoheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002207

> <GENERIC_NAME>
3-Hydroxyisoheptanoic acid

> <SYNONYMS>
3-Hydroxy-5-methylhexanoate; 3-Hydroxy-5-methylhexanoic acid; 3-Hydroxyisoheptanoate; 3-Hydroxyisoheptanoic acid

$$$$