Mrv1533004151514132D          

  6  5  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
    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016489

> <DATABASE_NAME>
chemdb

> <SMILES>
CCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3

> <INCHI_KEY>
MIJDSYMOBYNHOT-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.138

> <EXACT_MASS>
89.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.667354521227718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylamino)ethan-1-ol

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.5261725290000006

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602250708503917

> <JCHEM_PKA_STRONGEST_BASIC>
9.88788825418583

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
25.734299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol, 2-(ethylamino)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(Ethylamino)ethanol

> <CAS>
110-73-6

> <SYNONYMS>
2-(ethylamino)ethan-1-ol; 2-ethylaminoethanol

$$$$