Molecule

ID:26536

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂OS
Molecular Mass
258.33876
Exact Mass
258.08268408
Charge
0
InChI
InChI=1S/C14H14N2OS/c15-13-12(10-7-4-8-11(10)18-13)14(17)16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,15H2,(H,16,17)
InChIKey
KWOPDYZIGZIOLS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC2)Nc1ccccc1
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.84479
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.972766
LogD (pH = 7.4)
3.9727528
Log P
3.9727676
Molar Refractivity
75.3769
Polarizability
27.369902
Polar Surface Area
55.12
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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