Phenylpyruvic acid.mol
Mrv1652305271900262D
15 15 0 0 0 0 999 V2000
2.5006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
10 15 2 0 0 0 0
9 10 1 0 0 0 0
2 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000374
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)CNC(=O)CCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
> <INCHI_KEY>
YEIQSAXUPKPPBN-UHFFFAOYSA-N
> <FORMULA>
C11H13NO3
> <MOLECULAR_WEIGHT>
207.2258
> <EXACT_MASS>
207.089543287
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
21.46582134497297
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3-phenylpropanamido)acetic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
0.9502795306666662
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.812773595108002
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002244913986784
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0648535972093636
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
54.77010000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenylpropionylglycine
> <JCHEM_VEBER_RULE>
0
$$$$