Mrv1652306031608162D          

 10  9  0  0  0  0            999 V2000
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    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
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
CHEM044458

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(CCO)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H18NO2/c1-8(2,5-7-10)4-3-6-9/h9-10H,3-7H2,1-2H3/q+1

> <INCHI_KEY>
HZSWYNMKGGUNNS-UHFFFAOYSA-N

> <FORMULA>
C7H18NO2

> <MOLECULAR_WEIGHT>
148.225

> <EXACT_MASS>
148.133205244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.478680842557395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)(3-hydroxypropyl)dimethylazanium

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-5.292411435805079

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.788885398507855

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.961711884223181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4566357659325275

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
53.351699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)(3-hydroxypropyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2-hydroxyethyl)(3-hydroxypropyl)dimethylammonium

> <CAS>
78182-00-0

$$$$