Molecule

ID:26568

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-10-3-8-13-14(9-10)22-16(18)15(13)17(20)19-11-4-6-12(21-2)7-5-11/h4-7,10H,3,8-9,18H2,1-2H3,(H,19,20)
InChIKey
DXKGDORBYCLBRK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.643796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.546681
LogD (pH = 7.4)
4.5466604
Log P
4.5466843
Molar Refractivity
90.9897
Polarizability
33.57461
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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