Molecule

ID:19380

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-14-12-6-2-4-10(8-12)11-5-3-7-13-9-11;/h2,4,6,8,11,13H,3,5,7,9H2,1H3;1H
InChIKey
KTJLKTQSWVXPPM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1CCCNC1.Cl
Isomeric Smiles
c1(cccc(c1)OC)C1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2214073
LogD (pH = 7.4)
-0.53399867
Log P
1.9985932
Molar Refractivity
57.8652
Polarizability
22.788996
Polar Surface Area
21.26
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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