Molecule

ID:40841

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈Cl₃N₃S
Molecular Mass
356.65742
Exact Mass
354.95045131
Charge
0
InChI
InChI=1S/C14H8Cl3N3S/c15-7-5-9(16)13(10(17)6-7)20-19-12-8-3-1-2-4-11(8)18-14(12)21/h1-6,20H,(H,18,19,21)
InChIKey
VCFFWDCPBXQFEU-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)Cl)N/N=C/1\C(=S)Nc2c1cccc2
Isomeric Smiles
C\1(=N/Nc2c(cc(cc2Cl)Cl)Cl)/C(=S)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
8.272166
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.7676187
LogD (pH = 7.4)
5.716584
Log P
5.7684116
Molar Refractivity
94.618
Polarizability
34.93885
Polar Surface Area
36.42
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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