Molecule

ID:116180

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂S
Molecular Mass
274.33816
Exact Mass
274.0775987
Charge
0
InChI
InChI=1S/C14H14N2O2S/c1-9-5-6-11(17-2)12-13(9)19-14(16-12)15-8-10-4-3-7-18-10/h3-7H,8H2,1-2H3,(H,15,16)
InChIKey
FEUNAXFPQPCNKK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCc1ccco1)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)NCc1occc1
Calculated Properties
JChem
Acid pKa
14.491666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4091368
LogD (pH = 7.4)
3.4109466
Log P
3.4109697
Molar Refractivity
75.3037
Polarizability
29.325348
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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