Molecule

ID:116805

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂OS
Molecular Mass
296.38674
Exact Mass
296.09833414
Charge
0
InChI
InChI=1S/C17H16N2OS/c1-12-4-3-5-14(10-12)19-16(11-18-17(19)21)13-6-8-15(20-2)9-7-13/h3-11H,1-2H3,(H,18,21)
InChIKey
JMKBOVVAGGBSQV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cnc(n1c1cccc(c1)C)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)OC)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
8.22804
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8494883
LogD (pH = 7.4)
3.8604705
Log P
3.9198
Molar Refractivity
98.0076
Polarizability
35.785378
Polar Surface Area
27.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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