Mrv1533004251507162D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009282

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3

> <INCHI_KEY>
RILLZYSZSDGYGV-UHFFFAOYSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.165

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.515863832263065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.1095975043333334

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.601789594236134

> <JCHEM_PKA_STRONGEST_BASIC>
9.969901952511735

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
30.1531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(isopropylamino)ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Isopropylaminoethanol

> <CAS>
109-56-8

$$$$