Molecule

ID:74555

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₂S₂
Molecular Mass
280.32612
Exact Mass
280.00886752
Charge
0
InChI
InChI=1S/C10H8N4O2S2/c11-9(17)13-10-12-8(5-18-10)6-1-3-7(4-2-6)14(15)16/h1-5H,(H3,11,12,13,17)
InChIKey
HTPVNJFYYFCVPW-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1c(NC(=S)N)scc1c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.965616
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0833793
LogD (pH = 7.4)
3.0832694
Log P
3.0833828
Molar Refractivity
74.3592
Polarizability
28.47561
Polar Surface Area
96.76
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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