Molecule

ID:123126

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c1-17-10-4-2-9(3-5-10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3
InChIKey
OVKJANIUPSTLAY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CC(CC1=O)C(=O)Cl
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)Cl)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.537624
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0563356
LogD (pH = 7.4)
1.0563356
Log P
1.0563356
Molar Refractivity
63.3398
Polarizability
24.517746
Polar Surface Area
46.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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