Molecule

ID:73256

General Information
Structure
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Molecular Formula
C₂₁H₁₈ClNO₆
Molecular Mass
415.82372
Exact Mass
415.08226498
Charge
0
InChI
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKey
FSQKKOOTNAMONP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
Isomeric Smiles
Cc1n(c2c(c1CC(=O)OCC(=O)O)cc(cc2)OC)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.2567155
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9297007
LogD (pH = 7.4)
-0.2813634
Log P
3.1535518
Molar Refractivity
105.6643
Polarizability
41.825348
Polar Surface Area
94.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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