Molecule

ID:45261

General Information
Structure
Molecular Formula
C₁₂H₁₈ClN
Molecular Mass
211.73102
Exact Mass
211.11277726
Charge
0
InChI
InChI=1S/C12H17N.ClH/c1-2-6-11(7-3-1)10-13-12-8-4-5-9-12;/h1-3,6-7,12-13H,4-5,8-10H2;1H
InChIKey
YEWYKWDDUOYQHP-UHFFFAOYSA-N
Canonic Smiles
C1CCC(C1)NCc1ccccc1.Cl
Isomeric Smiles
N(Cc1ccccc1)C1CCCC1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.33471155
LogD (pH = 7.4)
0.33704445
Log P
2.8862965
Molar Refractivity
55.7192
Polarizability
22.23819
Polar Surface Area
12.03
Rotatable Bonds
3
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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