Mrv0541 02231219472D          

 12 11  0  0  0  0            999 V2000
   14.2139  -15.2218    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8014  -14.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4994  -15.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719  -17.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264  -15.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6429  -17.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9284  -14.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573  -14.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6429  -16.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573  -16.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6429  -15.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3573  -17.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  4 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003705

> <DATABASE_NAME>
bmdb

> <SMILES>
N\C(NP(O)(O)=O)=N/CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)

> <INCHI_KEY>
UUZLOPBEONRDRY-UHFFFAOYSA-N

> <FORMULA>
C3H8N3O5P

> <MOLECULAR_WEIGHT>
197.0865

> <EXACT_MASS>
197.020156893

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.060495719541318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-[amino(phosphonoamino)methylidene]amino]acetic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.567900216413178

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0485076448980846

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0582056351810936

> <JCHEM_PKA_STRONGEST_BASIC>
10.885514647700818

> <JCHEM_POLAR_SURFACE_AREA>
145.24

> <JCHEM_REFRACTIVITY>
37.5904

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[amino(phosphonoamino)methylidene]amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003705

> <GENERIC_NAME>
Phosphoguanidinoacetate

> <SYNONYMS>
Guanidinoacetate phosphate; Phosphoguanidinoacetate; Phosphoguanidinoacetic acid

$$$$