Molecule

ID:116188

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃S
Molecular Mass
290.33756
Exact Mass
290.07251332
Charge
0
InChI
InChI=1S/C14H14N2O3S/c1-17-10-5-6-11(18-2)13-12(10)16-14(20-13)15-8-9-4-3-7-19-9/h3-7H,8H2,1-2H3,(H,15,16)
InChIKey
ZFTKJYRQYACXKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCc1ccco1)OC
Isomeric Smiles
c12c(sc(n1)NCc1occc1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
14.609007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7381134
LogD (pH = 7.4)
2.7398548
Log P
2.7398772
Molar Refractivity
76.7257
Polarizability
30.099667
Polar Surface Area
56.52
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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