Molecule

ID:71708

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-10(14)9-12(2,3)13-11-7-5-4-6-8-11;/h4-8,13H,9H2,1-3H3;1H
InChIKey
SHWCCEZJEWMSOQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC(Nc1ccccc1)(C)C.Cl
Isomeric Smiles
c1ccc(cc1)NC(CC(=O)C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
19.074612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1166408
LogD (pH = 7.4)
2.1868246
Log P
2.1877973
Molar Refractivity
59.6439
Polarizability
22.602436
Polar Surface Area
29.1
Rotatable Bonds
4
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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