Molecule

ID:63392

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)7-4-5-6(12-7)2-1-3-9-5/h1-4H,(H,10,11)
InChIKey
WVWCTPQHJWMLKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)cccn2
Isomeric Smiles
c1(C(=O)O)cc2c(cccn2)s1
Calculated Properties
JChem
Acid pKa
3.3972137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.34996477
LogD (pH = 7.4)
-1.6127166
Log P
1.5156547
Molar Refractivity
43.9095
Polarizability
17.960682
Polar Surface Area
50.19
Rotatable Bonds
1
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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