Molecule

ID:118166

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-9-4-5-11-12(7-9)17-13(15-11)14-8-10-3-2-6-16-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
VIXXHXJZILUBMA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(n2)NCC1CCCO1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.553712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1979444
LogD (pH = 7.4)
3.2024524
Log P
3.2025104
Molar Refractivity
70.0917
Polarizability
27.677677
Polar Surface Area
34.15
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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