Molecule

ID:122016

General Information
Structure
Molecular Formula
C₁₂H₁₈ClN
Molecular Mass
211.73102
Exact Mass
211.11277726
Charge
0
InChI
InChI=1S/C12H18ClN/c1-9(2)12(7-8-14)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3
InChIKey
XLAJWRHAMNVGTC-UHFFFAOYSA-N
Canonic Smiles
NCCC(c1ccc(cc1)Cl)C(C)C
Isomeric Smiles
c1(C(C(C)C)CCN)ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.43516296
LogD (pH = 7.4)
0.9634197
Log P
3.4548957
Molar Refractivity
62.3904
Polarizability
24.695051
Polar Surface Area
26.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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