Molecule

ID:26724

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂OS
Molecular Mass
260.35464
Exact Mass
260.09833414
Charge
0
InChI
InChI=1S/C14H16N2OS/c1-9(2)12-8-11(13(15)18-12)14(17)16-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3,(H,16,17)
InChIKey
PLCGRANNSRSMRT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(sc1N)C(C)C)Nc1ccccc1
Isomeric Smiles
c1(c(sc(c1)C(C)C)N)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.902982
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.2100897
LogD (pH = 7.4)
4.2100782
Log P
4.210091
Molar Refractivity
76.6095
Polarizability
28.17897
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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