Mrv0541 02241201212D          

 17 16  0  0  0  0            999 V2000
   12.2159   -8.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883   -9.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -8.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739   -8.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304  -10.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134  -10.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -7.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883   -7.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8509  -10.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134   -7.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259  -10.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -8.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 16  1  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011163

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

> <INCHI_KEY>
KXAWLANLJYMEGB-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O7

> <MOLECULAR_WEIGHT>
248.1901

> <EXACT_MASS>
248.064450748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.414491837288033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-3-carboxypropanamido)butanedioic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.7813472408427415

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.430035792787452

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5630147155393237

> <JCHEM_PKA_STRONGEST_BASIC>
8.433543128838952

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
49.86550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-3-carboxypropanamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011163

> <GENERIC_NAME>
L-beta-aspartyl-L-aspartic acid

$$$$