Molecule

ID:84596

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClNO₆
Molecular Mass
373.74398
Exact Mass
373.03531479
Charge
0
InChI
InChI=1S/C18H12ClNO6/c1-2-24-18(23)15-9-13(21)11-6-5-10(8-14(11)26-15)25-17(22)12-4-3-7-20-16(12)19/h3-9H,2H2,1H3
InChIKey
KMXKLKGSIAQUJB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(=O)c2c(o1)cc(cc2)OC(=O)c1cccnc1Cl
Isomeric Smiles
o1c2cc(ccc2c(=O)cc1C(=O)OCC)OC(=O)c1cccnc1Cl
Calculated Properties
JChem
Acid pKa
12.053267
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.3011267
LogD (pH = 7.4)
3.3011324
Log P
3.3011272
Molar Refractivity
93.6232
Polarizability
35.230083
Polar Surface Area
91.79
Rotatable Bonds
6
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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