Molecule

ID:27002

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-8(2)10-4-6-11(7-5-10)14-12(15)9(3)13/h4-9H,1-3H3,(H,14,15)
InChIKey
RBSDGOJYCXDTEV-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccc(cc1)C(C)C)Cl
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C(C)C)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.595421
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5620735
LogD (pH = 7.4)
3.5620732
Log P
3.5620735
Molar Refractivity
64.3589
Polarizability
24.313353
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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