Molecule

ID:14948

General Information
Structure
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H18ClNO/c13-7-11(15)14-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,14,15)
InChIKey
PJRVXDKETNCCKR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(NC(=O)CCl)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
13.216492
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.822138
LogD (pH = 7.4)
1.8221374
Log P
1.822138
Molar Refractivity
59.7326
Polarizability
23.693424
Polar Surface Area
29.1
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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