Molecule

ID:81600

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉Cl₄NO₃S
Molecular Mass
425.11386
Exact Mass
422.90572487
Charge
0
InChI
InChI=1S/C15H9Cl4NO3S/c1-23-15(22)12-9(20-14(21)11(17)13(18)19)6-10(24-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,20,21)
InChIKey
OPBGKKANJLVGPR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)c1ccc(cc1)Cl
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)Cl)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.913537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.924863
LogD (pH = 7.4)
5.924738
Log P
5.9248643
Molar Refractivity
109.3999
Polarizability
38.43912
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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