Mrv1652304102105112D
12 11 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
-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 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 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
10 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341000
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC=CC=CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-4H,5-6H2,(H,9,10)(H,11,12)
> <INCHI_KEY>
FSIZIYWRSBWVAW-UHFFFAOYSA-N
> <FORMULA>
C8H10O4
> <MOLECULAR_WEIGHT>
170.164
> <EXACT_MASS>
170.057908802
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.13735350372924
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
octa-3,5-dienedioic acid
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
0.6559483793333332
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.708545890391442
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9545423317634967
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
44.174200000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octa-3,5-dienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$