Molecule

ID:79201

General Information
Structure
MolImage
Molecular Formula
C₉H₅N₅O₂S₂
Molecular Mass
279.2983
Exact Mass
278.98846643
Charge
0
InChI
InChI=1S/C9H5N5O2S2/c10-4-5-3-6(14(15)16)1-2-7(5)17-9-13-12-8(11)18-9/h1-3H,(H2,11,12)
InChIKey
JNPWQAVABOYLKJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Sc1nnc(s1)N)[N+](=O)[O-]
Isomeric Smiles
s1c(nnc1N)Sc1c(cc(cc1)[N+](=O)[O-])C#N
Calculated Properties
JChem
Acid pKa
14.332717
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.2726946
LogD (pH = 7.4)
2.2726958
Log P
2.2726958
Molar Refractivity
70.7666
Polarizability
24.90159
Polar Surface Area
121.41
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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