2-Amino-3-phosphonopropionic acid.mol
  Mrv0541 02231218292D          

 10  9  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000559

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)

> <INCHI_KEY>
LBTABPSJONFLPO-UHFFFAOYSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.0731

> <EXACT_MASS>
169.014008883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.967980888468343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.825907258582544

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.303293526274112

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3962969931080482

> <JCHEM_PKA_STRONGEST_BASIC>
9.829618218775977

> <JCHEM_POLAR_SURFACE_AREA>
120.85

> <JCHEM_REFRACTIVITY>
31.081500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonoalanine

> <JCHEM_VEBER_RULE>
0

$$$$
