Mrv1652305261923502D          

 15 15  0  0  1  0            999 V2000
    8.3654  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779  -11.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029  -11.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404   -9.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154  -10.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   -9.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2529   -8.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -9.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8404   -7.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -8.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904   -9.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4904  -10.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  9  6  1  1  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB028791

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
GTOFKXZQQDSVFH-VIFPVBQESA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.520240094295538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzylbutanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.7228759486666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.7683640440259465

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2465078579795295

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
52.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
l-benzylsuccinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028791

> <GENERIC_NAME>
(R)-2-Benzylsuccinate

$$$$