Molecule

ID:82595

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₃N₅S
Molecular Mass
396.68152
Exact Mass
394.95659932
Charge
0
InChI
InChI=1S/C15H8Cl3N5S/c16-10-3-1-9(2-4-10)7-21-11(5-19)12(6-20)22-8-13-14(17)23-15(18)24-13/h1-4,7,22H,8H2
InChIKey
RTEIEYIGVJJLHY-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C(/N=C/c1ccc(cc1)Cl)\C#N)/NCc1sc(nc1Cl)Cl
Isomeric Smiles
n1c(sc(c1Cl)CN/C(=C(\N=C\c1ccc(cc1)Cl)/C#N)/C#N)Cl
Calculated Properties
JChem
Acid pKa
18.814505
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.9347467
LogD (pH = 7.4)
3.9347506
Log P
3.9347508
Molar Refractivity
99.5689
Polarizability
36.018215
Polar Surface Area
84.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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