Molecule

ID:26751

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-13-12(14(17)16-10-6-7-10)11(8-18-13)9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H,16,17)
InChIKey
WDLFVCYHOJKOPF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)scc1c1ccccc1)NC1CC1
Isomeric Smiles
c1(C(=O)NC2CC2)c(csc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.080366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.927864
LogD (pH = 7.4)
2.927864
Log P
2.927864
Molar Refractivity
73.3466
Polarizability
28.697645
Polar Surface Area
55.12
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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