Mrv0541 02241210072D          

 18 18  0  0  0  0            999 V2000
    0.5739    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -0.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032436

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
IHAMOIOWKITHQZ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.2353

> <EXACT_MASS>
251.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.031796800806763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyacetamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7886901019999998

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.134195958169494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4299208546570927

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053592235144011

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
60.90420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyacetamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Carboxyacetyl-D-phenylalanine

$$$$