
  Mrv0541 02241201222D          

 12 12  0  0  0  0            999 V2000
   13.2852   -8.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2800   -9.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5708   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844   -7.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6768   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8162   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9921   -7.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183   -7.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186   -7.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1327   -8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 11  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001645

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)CNC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)

> <INCHI_KEY>
RNKSNIBMTUYWSH-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O3

> <MOLECULAR_WEIGHT>
172.1818

> <EXACT_MASS>
172.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.066713148610948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-2-ylformamido)acetic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-3.674605415139806

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.294567708692288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6649261286438968

> <JCHEM_PKA_STRONGEST_BASIC>
9.806650942736734

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
40.867799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(pyrrolidin-2-ylformamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
