Molecule
ID:86715
General Information
Molecular Formula
C₁₇H₁₀Cl₄N₄OS
Molecular Mass
460.1645
Exact Mass
457.93294268
Charge
0
InChI
InChI=1S/C17H10Cl4N4OS/c18-10-7-22-8-11(19)16(10)27-13-4-2-1-3-12(13)24-17(26)23-9-5-14(20)25-15(21)6-9/h1-8H,(H2,23,24,25,26)
InChIKey
AARUZANJFRWUJR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Sc1c(Cl)cncc1Cl)Nc1cc(Cl)nc(c1)Cl
Isomeric Smiles
S(c1c(cncc1Cl)Cl)c1c(cccc1)NC(=O)Nc1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.803857
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.7285376
LogD (pH = 7.4)
5.7284293
Log P
5.728593
Molar Refractivity
115.7649
Polarizability
42.724716
Polar Surface Area
66.91
Rotatable Bonds
4
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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