Molecule

ID:52167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂S
Molecular Mass
273.31034
Exact Mass
273.05719761
Charge
0
InChI
InChI=1S/C13H11N3O2S/c17-16(18)12-9-5-4-8-11(12)15-13(19)14-10-6-2-1-3-7-10/h1-9H,(H2,14,15,19)
InChIKey
YNLDZXYYXGYXNA-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1[N+](=O)[O-])Nc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.5997024
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.9169693
LogD (pH = 7.4)
3.1689126
Log P
3.948509
Molar Refractivity
81.3684
Polarizability
29.319597
Polar Surface Area
69.88
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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