Molecule

ID:116490

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃S₂
Molecular Mass
197.28058
Exact Mass
197.00813924
Charge
0
InChI
InChI=1S/C7H7N3S2/c8-3-5-1-2-6(12-5)4-11-7(9)10/h1-2H,4H2,(H3,9,10)
InChIKey
XMOUKABQTQKDKN-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCc1ccc(s1)C#N
Isomeric Smiles
s1c(C#N)ccc1CSC(=N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.47883084
LogD (pH = 7.4)
-0.40320414
Log P
1.9355726
Molar Refractivity
62.1907
Polarizability
19.487223
Polar Surface Area
73.66
Rotatable Bonds
3
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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