Molecule

ID:26566

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂S
Molecular Mass
288.36474
Exact Mass
288.09324876
Charge
0
InChI
InChI=1S/C15H16N2O2S/c1-19-10-7-5-9(6-8-10)17-15(18)13-11-3-2-4-12(11)20-14(13)16/h5-8H,2-4,16H2,1H3,(H,17,18)
InChIKey
BDNAYJJPTCRZFM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.645054
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8150933
LogD (pH = 7.4)
3.8150728
Log P
3.8150964
Molar Refractivity
81.8401
Polarizability
29.900337
Polar Surface Area
64.35
Rotatable Bonds
3
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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