Mrv1652306172221402D
13 13 0 0 1 0 999 V2000
0.7145 -0.4125 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
-0.0000 0.0000 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 4 2 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
8 10 1 6 0 0 0
11 9 2 0 0 0 0
12 9 1 0 0 0 0
8 13 1 6 0 0 0
M CHG 1 12 -1
M END
> <DATABASE_ID>
MMDBc0055035
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CC1=CC=CC=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1
> <INCHI_KEY>
VOXXWSYKYCBWHO-MRVPVSSYSA-M
> <FORMULA>
C9H9O3
> <MOLECULAR_WEIGHT>
165.169
> <EXACT_MASS>
165.05571773
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.265652028023084
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-phenylpropanoate
> <JCHEM_LOGP>
1.1844968496666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.19195842902614
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.020980916532307
> <JCHEM_PKA_STRONGEST_BASIC>
-3.837374293517553
> <JCHEM_POLAR_SURFACE_AREA>
60.36
> <JCHEM_REFRACTIVITY>
54.2959
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-phenyllactate
> <JCHEM_VEBER_RULE>
0
$$$$