Mrv1652304021923412D
10 9 0 0 0 0 999 V2000
-1.3184 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 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
2 4 1 0 0 0 0
5 4 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340972
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)
> <INCHI_KEY>
IWPOSDLLFZKGOW-UHFFFAOYSA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.1956
> <EXACT_MASS>
142.099379692
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
16.73820077740288
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
oct-3-enoic acid
> <ALOGPS_LOGP>
2.73
> <JCHEM_LOGP>
2.3381118009999997
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.054156796544981
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
41.392199999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
oct-3-enoic acid
> <JCHEM_VEBER_RULE>
1
$$$$