Mrv1572004251602312D          

  7  6  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021073

> <DATABASE_NAME>
chemdb

> <SMILES>
OCNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)

> <INCHI_KEY>
WBTIFBJEYFLFFW-UHFFFAOYSA-N

> <FORMULA>
C3H7NO3

> <MOLECULAR_WEIGHT>
105.093

> <EXACT_MASS>
105.042593089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.597544773119827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(hydroxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-3.7619879464033152

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.602381599459356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.546054617845652

> <JCHEM_PKA_STRONGEST_BASIC>
8.411113237830586

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
21.8798

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(hydroxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxymethylglycinate

> <CAS>
70161-44-3

$$$$