Molecule

ID:14646

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₂S
Molecular Mass
234.23454
Exact Mass
234.02114645
Charge
0
InChI
InChI=1S/C9H6N4O2S/c10-9-13-6-4(16-9)2-1-3-5(6)12-8(15)7(14)11-3/h1-2H,(H2,10,13)(H,11,14)(H,12,15)
InChIKey
DCQCHVREETWZHX-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)ccc1c2nc(O)c(n1)O
Isomeric Smiles
c12c3c(ccc1nc(c(n2)O)O)sc(n3)N
Calculated Properties
JChem
Acid pKa
10.520458
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.8743148
LogD (pH = 7.4)
1.876062
Log P
1.8764127
Molar Refractivity
57.2836
Polarizability
23.713022
Polar Surface Area
105.15
Rotatable Bonds
0
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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