Mrv0541 05061305102D          

 20 22  0  0  0  0            999 V2000
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
CHEM024370

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2=C(C)C=[N+](CCC3=CC=C(O)C=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1

> <INCHI_KEY>
CKHCFVWFFIHGMT-UHFFFAOYSA-O

> <FORMULA>
C18H22NO

> <MOLECULAR_WEIGHT>
268.3734

> <EXACT_MASS>
268.170139331

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17951414180426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
0.3299000565282545

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.031432218885085

> <JCHEM_PKA_STRONGEST_BASIC>
-5.463560842756778

> <JCHEM_POLAR_SURFACE_AREA>
24.11

> <JCHEM_REFRACTIVITY>
83.87599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-(p-Hydroxyphenethyl)actinidine

> <CAS>
15794-92-0

$$$$