Molecule

ID:115971

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂S
Molecular Mass
260.31158
Exact Mass
260.06194863
Charge
0
InChI
InChI=1S/C13H12N2O2S/c1-16-9-4-5-11-12(7-9)18-13(15-11)14-8-10-3-2-6-17-10/h2-7H,8H2,1H3,(H,14,15)
InChIKey
BRGAQNKJVBYFFM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NCc1ccco1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.769272
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8926406
LogD (pH = 7.4)
2.897486
Log P
2.8975484
Molar Refractivity
70.2625
Polarizability
27.556913
Polar Surface Area
47.29
Rotatable Bonds
4
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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