Molecule

ID:114117

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃OS
Molecular Mass
193.22568
Exact Mass
193.03098286
Charge
0
InChI
InChI=1S/C8H7N3OS/c9-5-4-6(10-11-8(5)12)7-2-1-3-13-7/h1-4H,(H2,9,10)(H,11,12)
InChIKey
CVGKZKXSWZTOKN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(cc1N)c1cccs1
Isomeric Smiles
c1(n[nH]c(=O)c(c1)N)c1sccc1
Calculated Properties
JChem
Acid pKa
10.083949
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.38874754
LogD (pH = 7.4)
0.38796297
Log P
0.3887587
Molar Refractivity
51.2182
Polarizability
18.500383
Polar Surface Area
67.48
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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