Molecule

ID:41404

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄S
Molecular Mass
192.24092
Exact Mass
192.04696728
Charge
0
InChI
InChI=1S/C8H8N4S/c9-8(13)11-6-3-1-2-5-4-10-12-7(5)6/h1-4H,(H,10,12)(H3,9,11,13)
InChIKey
UVXLTGRPKGRTCE-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc2c1[nH]nc2
Isomeric Smiles
c12c(NC(=S)N)cccc2cn[nH]1
Calculated Properties
JChem
Acid pKa
9.406
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.0902578
LogD (pH = 7.4)
1.0862924
Log P
1.0903422
Molar Refractivity
57.6037
Polarizability
22.209694
Polar Surface Area
66.73
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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