Molecule

ID:31026

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂ClNO
Molecular Mass
255.78358
Exact Mass
255.13899201
Charge
0
InChI
InChI=1S/C14H22ClNO/c1-9(16-13(17)8-15)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,16,17)
InChIKey
WKYMLOXQWMPBKY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(C12CC3CC(C2)CC(C1)C3)C
Isomeric Smiles
C12(C(NC(=O)CCl)C)CC3CC(C2)CC(C1)C3
Calculated Properties
JChem
Acid pKa
13.470076
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5731962
LogD (pH = 7.4)
2.573196
Log P
2.5731962
Molar Refractivity
68.7191
Polarizability
27.365091
Polar Surface Area
29.1
Rotatable Bonds
3
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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