Molecule

ID:51985

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3
InChIKey
QVOHAYVRNBCJDV-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(ccc1OC)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])OC)N=C=S
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
20.437153
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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