Mrv0541 05061307282D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005323

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <INCHI_KEY>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <FORMULA>
C6H15NO

> <MOLECULAR_WEIGHT>
117.1894

> <EXACT_MASS>
117.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.455971182643475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.21368336300000013

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593296720536461

> <JCHEM_PKA_STRONGEST_BASIC>
9.554486702815655

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
35.7776

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DEAE

> <JCHEM_VEBER_RULE>
1

> <NAME>
DIETHYLAMINOETHANOL

> <CAS>
100-37-8

> <SYNONYMS>
2-(diethylamino)ethan-1-ol; 2-Diethylaminoethanol; Ethanol, 2-(diethylamino)-; N,N-Diethylethanolamine

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