Molecule
ID:81321
General Information
Molecular Formula
C₂₀H₁₃Cl₄N₃O₃S
Molecular Mass
517.21252
Exact Mass
514.94317301
Charge
0
InChI
InChI=1S/C20H13Cl4N3O3S/c21-12-8-9-15(13(22)11-12)30-16-6-2-1-5-14(16)25-20(28)26-19(18(23)24)31-17-7-3-4-10-27(17)29/h1-11,18H,(H,25,28)
InChIKey
JLUPULGZBNXQLQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)/N=C(\C(Cl)Cl)/Sc1cccc[n+]1[O-]
Isomeric Smiles
N(=C(\Sc1cccc[n+]1[O-])/C(Cl)Cl)/C(=O)Nc1c(cccc1)Oc1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
9.828254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.6308603
LogD (pH = 7.4)
5.629344
Log P
5.6308804
Molar Refractivity
126.7691
Polarizability
47.919407
Polar Surface Area
76.15
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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