Molecule

ID:43690

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃S
Molecular Mass
235.25906
Exact Mass
235.03031415
Charge
0
InChI
InChI=1S/C11H9NO3S/c13-9(14)6-8-10(15)12-11(16-8)7-4-2-1-3-5-7/h1-5,15H,6H2,(H,13,14)
InChIKey
NOTOFOSPABEIMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1O)c1ccccc1
Isomeric Smiles
n1c(sc(c1O)CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.4046135
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5905337
LogD (pH = 7.4)
-0.16854782
Log P
2.7178888
Molar Refractivity
69.7541
Polarizability
23.21248
Polar Surface Area
70.42
Rotatable Bonds
3
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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