Molecule

ID:72335

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-4-10-7-5-6-8(2)11(10)14-12(15)9(3)13/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKey
SQRWOFAIQJTPLO-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=O)C(Cl)C)C
Isomeric Smiles
N(C(=O)C(Cl)C)c1c(cccc1CC)C
Calculated Properties
JChem
Acid pKa
13.558646
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7884758
LogD (pH = 7.4)
3.7884753
Log P
3.7884758
Molar Refractivity
64.8515
Polarizability
24.239195
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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