Mrv1652304102105092D
10 9 0 0 0 0 999 V2000
3.7125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 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 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
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
0.0000 -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
5 4 1 4 0 0 0
5 6 2 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
M END
> <DATABASE_ID>
HMDB0340993
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h3-6H,2,7H2,1H3,(H,9,10)
> <INCHI_KEY>
ZCGGGDCIZYIZCM-UHFFFAOYSA-N
> <FORMULA>
C8H12O2
> <MOLECULAR_WEIGHT>
140.182
> <EXACT_MASS>
140.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
16.11485249940204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
octa-3,5-dienoic acid
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
1.9761901443333332
> <ALOGPS_LOGS>
-2.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.973985679680756
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
42.5088
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octa-3,5-dienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$