Molecule

ID:57733

General Information
Structure
Molecular Formula
C₇H₅N₃OS
Molecular Mass
179.1991
Exact Mass
179.0153328
Charge
0
InChI
InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h1-4H,(H,10,12)
InChIKey
TXCXZVFDWQYTIC-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccncc1
Isomeric Smiles
o1c(nnc1S)c1ccncc1
Calculated Properties
JChem
Acid pKa
6.790489
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5179853
LogD (pH = 7.4)
-0.10407907
Log P
0.53924054
Molar Refractivity
57.4114
Polarizability
17.917366
Polar Surface Area
51.81
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
No Data Available
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Molecule Details
References
Bioactivity
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