Molecule

ID:18175

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
JIJVBLCUMDFCFW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1cc([nH]n1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)c1sc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1628232
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30404437
LogD (pH = 7.4)
-1.0685105
Log P
2.3110983
Molar Refractivity
53.5895
Polarizability
20.869188
Polar Surface Area
65.98
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
No Data Available
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Molecule Details
References
Bioactivity
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