Molecule

ID:26572

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₂S
Molecular Mass
288.36474
Exact Mass
288.09324876
Charge
0
InChI
InChI=1S/C15H16N2O2S/c1-19-10-5-2-4-9(8-10)17-15(18)13-11-6-3-7-12(11)20-14(13)16/h2,4-5,8H,3,6-7,16H2,1H3,(H,17,18)
InChIKey
ONRDKXUSZRGWHJ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
11.421997
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.815093
LogD (pH = 7.4)
3.815057
Log P
3.8150964
Molar Refractivity
81.8401
Polarizability
29.90112
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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