Molecule

ID:12975

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O₂S₂
Molecular Mass
271.31936
Exact Mass
271.01976655
Charge
0
InChI
InChI=1S/C8H9N5O2S2/c1-4-2-5(13-15-4)10-6(14)3-16-8-12-11-7(9)17-8/h2H,3H2,1H3,(H2,9,11)(H,10,13,14)
InChIKey
VFAIDCJUMDIINS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1noc(c1)C)CSc1nnc(s1)N
Isomeric Smiles
n1nc(sc1N)SCC(=O)Nc1cc(on1)C
Calculated Properties
JChem
Acid pKa
11.111462
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6755957
LogD (pH = 7.4)
0.67551845
Log P
0.6755987
Molar Refractivity
69.2098
Polarizability
23.91212
Polar Surface Area
106.93
Rotatable Bonds
4
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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