Molecule

ID:30076

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₃
Molecular Mass
253.68158
Exact Mass
253.05057093
Charge
0
InChI
InChI=1S/C12H12ClNO3/c1-7-12(16)14(2)9-5-8(10(15)6-13)3-4-11(9)17-7/h3-5,7H,6H2,1-2H3
InChIKey
XWFNVBGTFZYJQB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc2c(c1)N(C)C(=O)C(O2)C
Isomeric Smiles
N1(C(=O)C(Oc2c1cc(C(=O)CCl)cc2)C)C
Calculated Properties
JChem
Acid pKa
15.429392
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2824355
LogD (pH = 7.4)
1.2824355
Log P
1.2824355
Molar Refractivity
63.5909
Polarizability
24.462164
Polar Surface Area
46.61
Rotatable Bonds
2
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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