Molecule

ID:14485

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₃S
Molecular Mass
259.28046
Exact Mass
259.03031415
Charge
0
InChI
InChI=1S/C13H9NO3S/c1-17-9-2-3-10-7(5-9)4-8-6-11(13(15)16)18-12(8)14-10/h2-6H,1H3,(H,15,16)
InChIKey
UJVNOSXZCMYLSO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc1c(n2)sc(c1)C(=O)O
Isomeric Smiles
c12c(cc3c(n1)ccc(c3)OC)cc(s2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.057138
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8705093
LogD (pH = 7.4)
-0.40600026
Log P
2.0402627
Molar Refractivity
66.7755
Polarizability
27.308798
Polar Surface Area
59.42
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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