Molecule

ID:30501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
InChIKey
PUUMWLAHRHUIBU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)Cc1ccccc1Cl
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.9927623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16519612
LogD (pH = 7.4)
-1.8119706
Log P
1.3512366
Molar Refractivity
62.6579
Polarizability
24.3129
Polar Surface Area
57.61
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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