Molecule

ID:116178

General Information
Structure
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c1-2-10-5-3-7-12-13(10)16-14(18-12)15-9-11-6-4-8-17-11/h3-8H,2,9H2,1H3,(H,15,16)
InChIKey
KXYBBFYADZSZPA-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(s2)NCc1ccco1
Isomeric Smiles
n1c(sc2c1c(ccc2)CC)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.998979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.00858
LogD (pH = 7.4)
4.013151
Log P
4.01321
Molar Refractivity
73.4415
Polarizability
28.64708
Polar Surface Area
38.06
Rotatable Bonds
4
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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