Molecule

ID:60547

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₂
Molecular Mass
225.67148
Exact Mass
225.05565631
Charge
0
InChI
InChI=1S/C11H12ClNO2/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12/h2-5H,6-7H2,1H3,(H,13,15)
InChIKey
CFTHHVYPCUMUNT-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)CCCl
Calculated Properties
JChem
Acid pKa
13.599783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5429603
LogD (pH = 7.4)
1.5429599
Log P
1.5429603
Molar Refractivity
60.7764
Polarizability
22.62851
Polar Surface Area
46.17
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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