Molecule
ID:40822
General Information
Molecular Formula
C₈H₈N₄S
Molecular Mass
192.24092
Exact Mass
192.04696728
Charge
0
InChI
InChI=1S/C8H8N4S/c9-8(13)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H,10,11)(H3,9,12,13)
InChIKey
LMLIAPGENYZGFD-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c2cc(NC(=S)N)ccc2[nH]c1
Calculated Properties
JChem
Acid pKa
9.461414
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
0.63484913
LogD (pH = 7.4)
1.0389467
Log P
1.0535384
Molar Refractivity
56.4991
Polarizability
22.21136
Polar Surface Area
66.73
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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