Molecule

ID:74087

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S₂
Molecular Mass
198.26864
Exact Mass
198.00338821
Charge
0
InChI
InChI=1S/C6H6N4S2/c7-9-6-8-5(10-12-6)4-2-1-3-11-4/h1-3H,7H2,(H,8,9,10)
InChIKey
NCVBJRBPVNOUEF-UHFFFAOYSA-N
Canonic Smiles
NNc1snc(n1)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nsc(n1)NN
Calculated Properties
JChem
Acid pKa
-0.602815
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7305506
LogD (pH = 7.4)
0.7314104
Log P
2.2020154
Molar Refractivity
62.5607
Polarizability
18.812613
Polar Surface Area
63.83
Rotatable Bonds
2
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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