Mrv1572004221606372D          

 11  9  0  0  0  0            999 V2000
   -0.0714   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020329

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4.H2O/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H2

> <INCHI_KEY>
OZDAOHVKBFBBMZ-UHFFFAOYSA-N

> <FORMULA>
C5H11NO5

> <MOLECULAR_WEIGHT>
165.145

> <EXACT_MASS>
165.063722458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.489990279842496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopentanedioic acid hydrate

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395947

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721164

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaminsaeure hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DL-Glutamic acid monohydrate

> <CAS>
19285-83-7

$$$$