Molecule

ID:60778

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O₄
Molecular Mass
332.73842
Exact Mass
332.05638459
Charge
0
InChI
InChI=1S/C16H13ClN2O4/c1-22-13-7-11-12(8-14(13)23-2)18-16(21)19(15(11)20)10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H,18,21)
InChIKey
YOIKQJUTJYYYPF-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)c1cccc(c1)Cl
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
10.419076
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9172792
LogD (pH = 7.4)
2.9168894
Log P
2.9172843
Molar Refractivity
86.1816
Polarizability
32.216652
Polar Surface Area
67.87
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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