Mrv0541 02241222542D
13 13 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
5 12 1 0 0 0 0
12 13 2 0 0 0 0
2 13 1 0 0 0 0
M CHG 1 10 -1
M END
> <DATABASE_ID>
MMDBc0054212
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=CC=C(CC(=O)C([O-])=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1
> <INCHI_KEY>
KKADPXVIOXHVKN-UHFFFAOYSA-M
> <FORMULA>
C9H7O4
> <MOLECULAR_WEIGHT>
179.1495
> <EXACT_MASS>
179.034433712
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
16.36577692942602
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoate
> <ALOGPS_LOGP>
1.11
> <JCHEM_LOGP>
1.596648451333333
> <ALOGPS_LOGS>
-1.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.498853206830276
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.91496710599853
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958513128269975
> <JCHEM_POLAR_SURFACE_AREA>
77.43
> <JCHEM_REFRACTIVITY>
55.5296
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylpyruvate
> <JCHEM_VEBER_RULE>
0
$$$$