Mrv0541 02231218342D          

  9  8  0  0  0  0            999 V2000
   14.2477   -8.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608   -8.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753   -9.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8187   -8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5333   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3898   -8.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5333   -9.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000525

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
YDCRNMJQROAWFT-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.061584100033663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxyhexanoic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.3462238706666664

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.759010245549824

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.710081342883259

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5920091843543904

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.8201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000525

> <GENERIC_NAME>
5-Hydroxyhexanoic acid

> <SYNONYMS>
5-hydroxy-Hexanoate; 5-hydroxy-Hexanoic acid; 5-Hydroxycaproate; 5-Hydroxycaproic acid; 5-Hydroxyhexanoate; 5-Hydroxyhexanoic acid; 5-OH-caproate; 5-OH-caproic acid

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