 
  Mrv1533006041517192D          
 
 11 10  0  0  1  0            999 V2000
   11.3923   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213   -9.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5358   -9.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2503   -9.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -9.6096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754   -8.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9004   -9.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068   -8.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213  -10.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0754  -10.4117    0.0000 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  6  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004380

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]P(O)(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
IDBRULKICVRMNG-VKHMYHEASA-N

> <FORMULA>
C4H10NO4P

> <MOLECULAR_WEIGHT>
167.101

> <EXACT_MASS>
167.034744804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.145359748706273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.984256619269414

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7681951598113135

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.982600481695048

> <JCHEM_PKA_STRONGEST_BASIC>
9.529386890120753

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
34.5153

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(hydroxyphosphonoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
