Molecule

ID:37521

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-12(9-13-7-11(12)8-14)10-5-3-2-4-6-10;/h2-6,11,13-14H,7-9H2,1H3;1H/t11-,12-;/m0./s1
InChIKey
WPSZEJKUHXRYDW-FXMYHANSSA-N
Canonic Smiles
OC[C@@H]1CNC[C@@]1(C)c1ccccc1.Cl
Isomeric Smiles
C1[C@@]([C@@H](CN1)CO)(C)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
15.401353
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1748939
LogD (pH = 7.4)
-1.8027248
Log P
1.0595475
Molar Refractivity
57.5006
Polarizability
22.730173
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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