Molecule
ID:84004
General Information
Molecular Formula
C₇H₆N₄OS
Molecular Mass
194.21374
Exact Mass
194.02623183
Charge
0
InChI
InChI=1S/C7H6N4OS/c8-9-7(12)4-1-2-5-6(3-4)11-13-10-5/h1-3H,8H2,(H,9,12)
InChIKey
QBHDYUKMWYFFCZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc2c(c1)nsn2
Isomeric Smiles
s1nc2c(n1)ccc(c2)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.924593
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6702306
LogD (pH = 7.4)
0.67102915
Log P
0.67103946
Molar Refractivity
50.1029
Polarizability
19.082556
Polar Surface Area
80.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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