Mrv0541 02241201212D          

 18 17  0  0  0  0            999 V2000
   12.2301   -9.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -9.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6591   -8.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -8.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447  -10.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6591   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -6.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -8.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9460   -9.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315  -10.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -6.7924    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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 10  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011164

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
DBMVITQDGVMXEY-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.2167

> <EXACT_MASS>
262.080100812

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637125165466024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-4.499825916504458

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4097022653282987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5948308031343474

> <JCHEM_PKA_STRONGEST_BASIC>
8.433253211302725

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999995

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011164

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

$$$$