Mrv1572004191602352D          

  8  7  0  0  0  0            999 V2000
    0.1914   -0.1105    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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009135

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

> <INCHI_KEY>
CRVGTESFCCXCTH-UHFFFAOYSA-N

> <FORMULA>
C5H13NO2

> <MOLECULAR_WEIGHT>
119.164

> <EXACT_MASS>
119.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.414310464445544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.1900345583333334

> <ALOGPS_LOGS>
1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.89497871944397

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.292618128944884

> <JCHEM_PKA_STRONGEST_BASIC>
8.6957220531583

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
32.5727

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyldiethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Methyldiethanolamine

> <CAS>
105-59-9

> <SYNONYMS>
2,2'-methyliminodiethanol; Ethanol, 2,2'-(methylimino)di-

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