Molecule
ID:81209
General Information
Molecular Formula
C₁₀H₄Cl₅N₃OS
Molecular Mass
391.48826
Exact Mass
388.85177116
Charge
0
InChI
InChI=1S/C10H4Cl5N3OS/c11-6-3-4(9(15)20-6)5-1-2-16-18(5)10(19)17-8(14)7(12)13/h1-3H,(H,17,19)
InChIKey
ZPTGZMLFMDGFOJ-UHFFFAOYSA-N
Canonic Smiles
Clc1sc(c(c1)c1ccnn1C(=O)NC(=C(Cl)Cl)Cl)Cl
Isomeric Smiles
n1(c(ccn1)c1c(sc(c1)Cl)Cl)C(=O)NC(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.061991
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4455333
LogD (pH = 7.4)
4.4455333
Log P
4.4455333
Molar Refractivity
101.58
Polarizability
32.93877
Polar Surface Area
46.92
Rotatable Bonds
2
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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