Molecule

ID:82592

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Cl₂N₅S₂
Molecular Mass
368.26418
Exact Mass
366.95199261
Charge
0
InChI
InChI=1S/C13H7Cl2N5S2/c14-12-11(22-13(15)20-12)7-19-10(5-17)9(4-16)18-6-8-2-1-3-21-8/h1-3,6,19H,7H2
InChIKey
ITRLGIDQHGOELM-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C(/N=C/c1cccs1)\C#N)/NCc1sc(nc1Cl)Cl
Isomeric Smiles
n1c(sc(c1Cl)CN/C(=C(\N=C\c1cccs1)/C#N)/C#N)Cl
Calculated Properties
JChem
Acid pKa
18.811785
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.243587
LogD (pH = 7.4)
3.2435875
Log P
3.2435875
Molar Refractivity
91.654
Polarizability
32.850693
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
Molecule Details
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References
Bioactivity
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