Mrv1652304102105042D
11 10 0 0 0 0 999 V2000
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 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
4 5 1 0 0 0 0
4 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340979
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CCC(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h4-5,7,9H,2-3,6H2,1H3,(H,10,11)
> <INCHI_KEY>
VFWGSPRMACOKLS-UHFFFAOYSA-N
> <FORMULA>
C8H14O3
> <MOLECULAR_WEIGHT>
158.197
> <EXACT_MASS>
158.094294311
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.353535326193462
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxyoct-4-enoic acid
> <ALOGPS_LOGP>
1.79
> <JCHEM_LOGP>
1.4670458803333333
> <ALOGPS_LOGS>
-1.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.22432140301688
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.343819259602059
> <JCHEM_PKA_STRONGEST_BASIC>
-3.822752231483613
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
42.8844
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyoct-4-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$