Molecule
ID:43907
General Information
Molecular Formula
C₁₇H₁₈N₂O₃S
Molecular Mass
330.40142
Exact Mass
330.10381345
Charge
0
InChI
InChI=1S/C17H18N2O3S/c1-2-22-17(21)14-12-8-9-19(10-13(12)23-15(14)18)16(20)11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3
InChIKey
LJQMAGPFTGJEIH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCN(C2)C(=O)c1ccccc1
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)c1ccccc1)C2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.46979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.295836
LogD (pH = 7.4)
3.2958362
Log P
3.2958362
Molar Refractivity
90.3761
Polarizability
33.647804
Polar Surface Area
72.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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