Molecule

ID:18959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11;/h2-5,11,13H,6-9H2,1H3;1H
InChIKey
GTHXQDYBGATGPF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CCNCC1.Cl
Isomeric Smiles
c1c(ccc(c1)C1CCNCC1)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3021672
LogD (pH = 7.4)
-0.65994567
Log P
1.9206395
Molar Refractivity
57.9422
Polarizability
22.78904
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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