Molecule

ID:116448

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃S
Molecular Mass
209.22178
Exact Mass
209.01466409
Charge
0
InChI
InChI=1S/C9H7NO3S/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14-10/h1-4H,5H2,(H,11,12)
InChIKey
RMUQBPKTERUXJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1sc(=O)c2c1cccc2
Isomeric Smiles
n1(sc(=O)c2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5580153
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2856357
LogD (pH = 7.4)
-1.7070351
Log P
1.650199
Molar Refractivity
63.1424
Polarizability
19.975111
Polar Surface Area
57.61
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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