Molecule

ID:24656

General Information
Structure
Molecular Formula
C₉H₇NO₂S
Molecular Mass
193.22238
Exact Mass
193.01974947
Charge
0
InChI
InChI=1S/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey
SWCQGCDTPJOMFY-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
n1c(sc2c1ccc(C(=O)O)c2)C
Calculated Properties
JChem
Acid pKa
3.8852253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.01559472
LogD (pH = 7.4)
-1.4426099
Log P
1.6916535
Molar Refractivity
48.8256
Polarizability
19.719198
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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