Molecule

ID:26548

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂OS
Molecular Mass
272.36534
Exact Mass
272.09833414
Charge
0
InChI
InChI=1S/C15H16N2OS/c1-9-5-7-10(8-6-9)17-15(18)13-11-3-2-4-12(11)19-14(13)16/h5-8H,2-4,16H2,1H3,(H,17,18)
InChIKey
WOVAILRJFDVBMD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.019275
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.4861875
LogD (pH = 7.4)
4.486179
Log P
4.486189
Molar Refractivity
80.4181
Polarizability
29.132332
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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