Molecule

ID:16685

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-10(14-12(15)9-13)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)
InChIKey
GBJRIBKHNZKXLN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(CCc1ccccc1)C
Isomeric Smiles
c1(CCC(NC(=O)CCl)C)ccccc1
Calculated Properties
JChem
Acid pKa
13.446595
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6050096
LogD (pH = 7.4)
2.6050093
Log P
2.6050096
Molar Refractivity
62.5032
Polarizability
24.402025
Polar Surface Area
29.1
Rotatable Bonds
5
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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