
  Mrv0541 02231219022D          

  8  8  0  0  0  0            999 V2000
   12.4168   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8583   -6.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933   -7.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -6.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2058   -5.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -5.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453   -6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -6.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000329

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C1CCC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)

> <INCHI_KEY>
DWAKNKKXGALPNW-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.1146

> <EXACT_MASS>
113.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.701662322476231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.2794390733139487

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.871731041134286

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8219556318598356

> <JCHEM_PKA_STRONGEST_BASIC>
6.073045352101869

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
27.397299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pyrroline-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
