Mrv1572004191601332D          

  7  7  0  0  0  0            999 V2000
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004946

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1CN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3

> <INCHI_KEY>
ZWCVDRJTYFIPIV-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.814663410054916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl aziridine-2-carboxylate

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-0.5285697629999998

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4827741566809167

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
23.323400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl aziridine-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
CALCIUM DIGLUTAMATE

> <CAS>
5996-22-5

$$$$