Molecule

ID:61756

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c1-14(12,13)9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,1H3
InChIKey
UQKVJFMEGXYHTR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C=O)ccc1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1c(C#N)cc(C=O)cc1)C
Calculated Properties
JChem
Acid pKa
19.574373
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.3821529
LogD (pH = 7.4)
0.3821529
Log P
0.3821529
Molar Refractivity
52.3672
Polarizability
20.08862
Polar Surface Area
75.0
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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