Mrv1909 02072021432D          

 12 11  0  0  0  0            999 V2000
   -0.0017    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01631

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

> <INCHI_KEY>
IJXHLVMUNBOGRR-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.667003750042227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl nonanoate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.2904961786666655

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01631

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl nonanoate

> <SYNONYMS>
Methyl ester nonanoic acid; Methyl n-nonanoate; Methyl nonylate; Methyl pelargonate; Pelargonic acid methyl ester

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