Molecule

ID:26614

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂OS
Molecular Mass
286.39192
Exact Mass
286.11398421
Charge
0
InChI
InChI=1S/C16H18N2OS/c1-10-5-7-11(8-6-10)9-18-16(19)14-12-3-2-4-13(12)20-15(14)17/h5-8H,2-4,9,17H2,1H3,(H,18,19)
InChIKey
YIDYBLOXRURHCJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.827298
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.193092
LogD (pH = 7.4)
4.193094
Log P
4.193094
Molar Refractivity
83.4723
Polarizability
30.7855
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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