Molecule

ID:104702

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄S
Molecular Mass
178.21434
Exact Mass
178.03131721
Charge
0
InChI
InChI=1S/C7H6N4S/c12-5(6-8-1-2-9-6)7-10-3-4-11-7/h1-4H,(H,8,9)(H,10,11)
InChIKey
SIISYXWWQBUDOP-UHFFFAOYSA-N
Canonic Smiles
S=C(c1ncc[nH]1)c1ncc[nH]1
Isomeric Smiles
S=C(c1ncc[nH]1)c1ncc[nH]1
Calculated Properties
JChem
Acid pKa
10.796546
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.59298015
LogD (pH = 7.4)
0.83641493
Log P
0.8406182
Molar Refractivity
49.4884
Polarizability
18.828085
Polar Surface Area
57.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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