Molecule
ID:81188
General Information
Molecular Formula
C₁₄H₁₂Cl₃N₃O₂S
Molecular Mass
392.68798
Exact Mass
390.97158068
Charge
0
InChI
InChI=1S/C14H12Cl3N3O2S/c1-7-3-4-8(2)20(7)9-5-6-23-11(9)14(22)19-18-13(21)10(15)12(16)17/h3-6H,1-2H3,(H,18,21)(H,19,22)
InChIKey
YQTUWOLHOWEWLC-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)NNC(=O)c1sccc1n1c(C)ccc1C)Cl)Cl
Isomeric Smiles
n1(c2c(C(=O)NNC(=O)C(=C(Cl)Cl)Cl)scc2)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
5.1237364
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5756167
LogD (pH = 7.4)
0.9218832
Log P
2.0356
Molar Refractivity
114.7826
Polarizability
35.55169
Polar Surface Area
63.13
Rotatable Bonds
3
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
No Data Available
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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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