Mrv0541 02241214282D          

 17 17  0  0  0  0            999 V2000
   -1.7846   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028316

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
DJLTZJGULPLVOA-UHFFFAOYSA-N

> <FORMULA>
C11H11NO5

> <MOLECULAR_WEIGHT>
237.2087

> <EXACT_MASS>
237.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.410591006840157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylformamido)butanedioic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.4524978166666668

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.246277723114845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3659062862636175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3515445803800348

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
56.64700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(phenylformamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Benzoylaspartic acid

> <CAS>
4631-12-3

$$$$