Molecule

ID:72421

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆ClNO₃
Molecular Mass
305.75614
Exact Mass
305.08187106
Charge
0
InChI
InChI=1S/C16H16ClNO3/c1-20-12-8-9-14(21-2)13(10-12)18-16(19)15(17)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,18,19)
InChIKey
XVOKBXMPJBQZLS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)NC(=O)C(c1ccccc1)Cl)OC
Isomeric Smiles
C(=O)(Nc1cc(ccc1OC)OC)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
11.554541
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3693864
LogD (pH = 7.4)
3.369358
Log P
3.369387
Molar Refractivity
82.9585
Polarizability
31.666721
Polar Surface Area
47.56
Rotatable Bonds
5
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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