Mrv1652306031608162D          

 18 19  0  0  1  0            999 V2000
   -1.4289   -2.4750    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  6  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  1  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  1  0  0  0
 13 18  1  6  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
CHEM044466

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CO)C[NH+](C)CC[C@@]1([H])C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18FNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/p+1/t11-,13-/m0/s1

> <INCHI_KEY>
CXRHUYYZISIIMT-AAEUAGOBSA-O

> <FORMULA>
C13H19FNO

> <MOLECULAR_WEIGHT>
224.299

> <EXACT_MASS>
224.144518819

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.645756460110867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
1.5739115393333332

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.411480928155072

> <JCHEM_PKA_STRONGEST_BASIC>
8.868272861019557

> <JCHEM_POLAR_SURFACE_AREA>
24.67

> <JCHEM_REFRACTIVITY>
74.30850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-trans-4-(4'-fluorophenyl)-3-hydroxymethyl-N-methylpiperidine

> <CAS>
105812-81-5

$$$$