Mrv1652306031606582D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  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
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043497

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CNCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-4(7)2-5-3-6/h4-7H,2-3H2,1H3

> <INCHI_KEY>
QUFZJIHSEXWUQN-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.137

> <EXACT_MASS>
105.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.363864907589218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(hydroxymethyl)amino]propan-2-ol

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.0464065286666666

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.37829866408072

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.514889476980834

> <JCHEM_PKA_STRONGEST_BASIC>
8.891125226689583

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
26.5063

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(hydroxymethyl)amino]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-[(hydroxymethyl)amino]propan-2-ol

> <CAS>
76733-35-2

$$$$