Molecule

ID:90898

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃S
Molecular Mass
195.1952
Exact Mass
194.99901403
Charge
0
InChI
InChI=1S/C8H5NO3S/c10-8(11)6-7(12-4-9-6)5-2-1-3-13-5/h1-4H,(H,10,11)
InChIKey
HGWVMBOMOHQWDO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncoc1c1cccs1
Isomeric Smiles
s1cccc1c1c(nco1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8877318
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.31458157
LogD (pH = 7.4)
-1.9169434
Log P
1.302945
Molar Refractivity
45.5552
Polarizability
18.341682
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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