Mrv0541 02241214532D          

 13 13  0  0  0  0            999 V2000
   -1.0719   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.8805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0748    2.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
CHEM028427

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(C)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

> <INCHI_KEY>
PTOJXIKSKSASRB-UHFFFAOYSA-O

> <FORMULA>
C11H18NO

> <MOLECULAR_WEIGHT>
180.2667

> <EXACT_MASS>
180.138839203

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.451434736261138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-hydroxyphenyl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-2.2625981501384125

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092561188706226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462460003497303

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candicine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Candicine

> <CAS>
6656-13-9

$$$$