Mrv1909 12102020272D          

 10  8  0  0  0  0            999 V2000
   -0.3833    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8124    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.8019    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB15998

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].NC(CC([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4.K/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+1/p-1

> <INCHI_KEY>
TXXVQZSTAVIHFD-UHFFFAOYSA-M

> <FORMULA>
C4H6KNO4

> <MOLECULAR_WEIGHT>
171.193

> <EXACT_MASS>
170.99338917

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120873

> <JCHEM_AVERAGE_POLARIZABILITY>
10.992356854246268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 3-amino-3-carboxypropanoate

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
103.45

> <JCHEM_REFRACTIVITY>
37.3698

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Potassium hydrogen DL-aspartate

$$$$