Mrv1652311182123022D
11 10 0 0 0 0 999 V2000
3.3000 1.4289 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
2.0625 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
2.4750 1.4289 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
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 4 0 0 0
5 1 1 0 0 0 0
3 5 1 4 0 0 0
6 4 2 0 0 0 0
7 6 1 0 0 0 0
8 5 2 0 0 0 0
9 6 1 0 0 0 0
10 7 2 0 0 0 0
11 7 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032849
> <DATABASE_NAME>
MIME
> <SMILES>
CC(=O)C=CC=C(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)
> <INCHI_KEY>
HVZGWILTESYJSP-UHFFFAOYSA-N
> <FORMULA>
C7H8O4
> <MOLECULAR_WEIGHT>
156.137
> <EXACT_MASS>
156.042258738
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
14.744180522951126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-6-oxohepta-2,4-dienoic acid
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
0.2972691833333331
> <ALOGPS_LOGS>
-1.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.796135601001827
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.678466499540176
> <JCHEM_PKA_STRONGEST_BASIC>
-5.317881224402455
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
40.4441
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.45e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-oxohepta-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$