Mrv1652304062014072D          

 13 13  0  0  0  0            999 V2000
    1.2020   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -1.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064034

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(NC(=O)C1CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
FELJDCNGZFDUNR-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O3

> <MOLECULAR_WEIGHT>
186.2084

> <EXACT_MASS>
186.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.773770412107567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(pyrrolidin-2-yl)formamido]propanoic acid

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-3.1058508031654233

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79000476249098

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7132769499383547

> <JCHEM_PKA_STRONGEST_BASIC>
9.805921368043993

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
45.361700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064034

> <GENERIC_NAME>
Prolyl-Alanine

$$$$