Molecule

ID:28182

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₆O₃S
Molecular Mass
278.24734
Exact Mass
278.02220908
Charge
0
InChI
InChI=1S/C9H6N6O3S/c10-7-8(13-18-12-7)15-6(4-2-1-3-19-4)5(9(16)17)11-14-15/h1-3H,(H2,10,12)(H,16,17)
InChIKey
RDMVHPPEYFESJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1c1cccs1)c1nonc1N
Isomeric Smiles
n1(c(c(nn1)C(=O)O)c1sccc1)c1c(non1)N
Calculated Properties
JChem
Acid pKa
2.9617403
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.482547
LogD (pH = 7.4)
-2.4641402
Log P
1.0148306
Molar Refractivity
67.2625
Polarizability
24.307987
Polar Surface Area
132.95
Rotatable Bonds
3
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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