Molecule

ID:52141

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃S
Molecular Mass
227.24036
Exact Mass
227.03646216
Charge
0
InChI
InChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)
InChIKey
XIOYSXKDIDOGPF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=S)N)[N+](=O)[O-]
Isomeric Smiles
N(C(=S)N)c1c(ccc(c1)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
10.797815
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5495907
LogD (pH = 7.4)
1.5494279
Log P
1.5495932
Molar Refractivity
61.3765
Polarizability
22.290892
Polar Surface Area
93.1
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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