Mrv0541 06051217022D          
 
 11 11  0  0  1  0            999 V2000
    9.3555   -8.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518   -7.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6438   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989   -7.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438   -9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716   -7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560   -6.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555  -10.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019057

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@@H](C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1

> <INCHI_KEY>
IWYDHOAUDWTVEP-SSDOTTSWSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.663559906155488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mandelic acid, (+-)-

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-(-)-Mandelic acid

> <CAS>
611-71-2

$$$$