Molecule

ID:27709

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c1-13-6-2-3-7(9-5-14)8(4-6)10(11)12/h2-4H,1H3
InChIKey
YVARXELMRLSEEG-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1cc(ccc1N=C=S)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7773838
LogD (pH = 7.4)
2.777384
Log P
2.777384
Molar Refractivity
56.9088
Polarizability
20.43879
Polar Surface Area
67.41
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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