Molecule

ID:115352

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₃S₂
Molecular Mass
317.38274
Exact Mass
317.01803522
Charge
0
InChI
InChI=1S/C15H11NO3S2/c17-14(18)13-7-6-11(19-13)8-20-15-16-12(9-21-15)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,17,18)
InChIKey
KALRASIJYKQEGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1ccccc1)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1162684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7234555
LogD (pH = 7.4)
0.6209563
Log P
4.0801997
Molar Refractivity
82.6032
Polarizability
32.762905
Polar Surface Area
63.33
Rotatable Bonds
5
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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