Molecule

ID:30393

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN
Molecular Mass
211.73102
Exact Mass
211.11277726
Charge
0
InChI
InChI=1S/C12H17N.ClH/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2;1H
InChIKey
GFCHPBRPHVYFBM-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCC1)c1ccccc1.Cl
Isomeric Smiles
C1(c2ccccc2)(CN)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.43005642
LogD (pH = 7.4)
0.52311367
Log P
2.5560606
Molar Refractivity
55.5559
Polarizability
22.157375
Polar Surface Area
26.02
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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