Molecule

ID:60263

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)14-10/h1-4H,5H2,(H,11,12)
InChIKey
JNNXIBWXEGAIMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1sc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1477427
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2666323
LogD (pH = 7.4)
-2.3945994
Log P
1.0595917
Molar Refractivity
50.4898
Polarizability
19.740194
Polar Surface Area
57.61
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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