Mrv0541 09051417012D          

 14 14  0  0  0  0            999 V2000
   -1.6392    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    4.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    3.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  4  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012597

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CCC(O)=NC1(O)CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
OEEZRBUCLFMTLD-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O4

> <MOLECULAR_WEIGHT>
202.2078

> <EXACT_MASS>
202.095356946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.0716518512251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-hydroxycyclopropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-3.1532299012916543

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.628406398555498

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0284316988801385

> <JCHEM_PKA_STRONGEST_BASIC>
9.536041157635005

> <JCHEM_POLAR_SURFACE_AREA>
116.14000000000001

> <JCHEM_REFRACTIVITY>
47.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-hydroxycyclopropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012597

> <GENERIC_NAME>
L-Coprine

$$$$