Molecule

ID:61382

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂OS
Molecular Mass
298.40262
Exact Mass
298.11398421
Charge
0
InChI
InChI=1S/C17H18N2OS/c1-12-7-8-13(2)16(11-12)20-9-10-21-17-18-14-5-3-4-6-15(14)19-17/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKey
BFBBPEYMZZKULI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCCSc1nc2c([nH]1)cccc2)C
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCOc1c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
10.458623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9608583
LogD (pH = 7.4)
4.9825563
Log P
4.983178
Molar Refractivity
88.0385
Polarizability
35.240757
Polar Surface Area
37.91
Rotatable Bonds
5
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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