Molecule

ID:36648

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₄S
Molecular Mass
275.15762
Exact Mass
273.98467264
Charge
0
InChI
InChI=1S/C9H8Cl2N4S/c10-4-1-2-5(6(11)3-4)7-13-8(12)15-9(16)14-7/h1-3,7H,(H4,12,13,14,15,16)
InChIKey
CITTXUAYYNTUMA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1c(cc(cc1)Cl)Cl)S)N
Calculated Properties
JChem
Acid pKa
1.9334931
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.5951815
LogD (pH = 7.4)
3.5952976
Log P
3.595298
Molar Refractivity
66.9973
Polarizability
25.754084
Polar Surface Area
62.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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