Mrv0541 02241210262D          

 18 18  0  0  0  0            999 V2000
   -2.8596   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.4442    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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023083

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
SVFKZPQPMMZHLZ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.2353

> <EXACT_MASS>
251.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.20328054867702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylacetamido)butanedioic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.43266319799999975

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.483162647125085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6679295033895345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.605986864632481

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
60.69840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phenylacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Phenylacetylaspartic acid

> <CAS>
2752-32-1

$$$$