Mrv0541 02241216082D          

 19 20  0  0  0  0            999 V2000
   -0.3567    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025244

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC1NC(=O)C(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)

> <INCHI_KEY>
VNHJXYUDIBQDDX-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O4

> <MOLECULAR_WEIGHT>
262.2613

> <EXACT_MASS>
262.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.21133184192519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.05852353700000023

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.804717150197394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050431959074224

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620707318280546

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
65.24920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-benzyl-3,6-dioxopiperazin-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-cis-Cyclo(aspartylphenylalanyl)

> <CAS>
5262-10-2

$$$$