Molecule

ID:26765

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₃S
Molecular Mass
263.27246
Exact Mass
263.03646216
Charge
0
InChI
InChI=1S/C11H9N3O3S/c12-10-9(4-5-18-10)11(15)13-7-2-1-3-8(6-7)14(16)17/h1-6H,12H2,(H,13,15)
InChIKey
GDWYNMJJTYOEJX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccsc1N)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(scc1)N
Calculated Properties
JChem
Acid pKa
9.51054
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7725852
LogD (pH = 7.4)
2.7694404
Log P
2.7726269
Molar Refractivity
69.8823
Polarizability
24.69852
Polar Surface Area
100.94
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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