Molecule
ID:26574
General Information
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-10-6-7-13-14(8-10)22-16(18)15(13)17(20)19-11-4-3-5-12(9-11)21-2/h3-5,9-10H,6-8,18H2,1-2H3,(H,19,20)
InChIKey
GOBZLNHFXGYPDR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1c(N)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
11.420739
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.546681
LogD (pH = 7.4)
4.5466447
Log P
4.5466843
Molar Refractivity
90.9897
Polarizability
33.5754
Polar Surface Area
64.35
Rotatable Bonds
3
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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