Molecule

ID:36665

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅O₂S
Molecular Mass
251.26506
Exact Mass
251.04769555
Charge
0
InChI
InChI=1S/C9H9N5O2S/c10-8-11-7(12-9(17)13-8)5-1-3-6(4-2-5)14(15)16/h1-4,7H,(H4,10,11,12,13,17)
InChIKey
MDLHZOATDZVHQI-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(cc1)[N+](=O)[O-])N
Isomeric Smiles
N1=C(N=C(NC1c1ccc([N+](=O)[O-])cc1)S)N
Calculated Properties
JChem
Acid pKa
2.0823634
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
2.3270278
LogD (pH = 7.4)
2.3271918
Log P
2.3271928
Molar Refractivity
64.7124
Polarizability
23.869642
Polar Surface Area
108.59
Rotatable Bonds
2
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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