Molecule

ID:115983

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-9-3-2-4-11-12(9)15-13(17-11)16-10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKey
OOIGZBHIFOCXNE-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)OC1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cccc2C)OC1CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41016078
LogD (pH = 7.4)
0.43426004
Log P
2.79723
Molar Refractivity
68.2628
Polarizability
28.082184
Polar Surface Area
34.15
Rotatable Bonds
2
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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