Molecule

ID:40527

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
InChIKey
WSCYUZJLJQNLSQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1n1cccc1
Isomeric Smiles
c1(c(n2cccc2)ccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3475559
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.24251793
LogD (pH = 7.4)
-1.6268754
Log P
1.9003
Molar Refractivity
59.9565
Polarizability
19.315416
Polar Surface Area
42.23
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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