Molecule

ID:75443

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3
InChIKey
OVIOZRLNTSCJFD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1SC)[N+](=O)[O-]
Isomeric Smiles
N#Cc1c(ccc(c1)[N+](=O)[O-])SC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3975434
LogD (pH = 7.4)
2.3975434
Log P
2.3975434
Molar Refractivity
51.8632
Polarizability
18.939915
Polar Surface Area
69.61
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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