Mrv0541 02241201212D          

 14 13  0  0  0  0            999 V2000
    9.3074   -6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -7.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364   -5.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -5.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -7.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1654   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0219   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088   -7.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233   -6.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -6.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5943   -5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3088   -7.8669    0.0000 O   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 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  2  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011162

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(6(11)12)9-5(10)2-4(8)7(13)14/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)

> <INCHI_KEY>
ARSVRKCVNFIICJ-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.1806

> <EXACT_MASS>
204.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.595391436746688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.110363588880103

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7321045914532878

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8201143177932773

> <JCHEM_PKA_STRONGEST_BASIC>
8.433239336405743

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
43.8301

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011162

> <GENERIC_NAME>
L-beta-aspartyl-L-alanine

$$$$