Molecule

ID:26538

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂OS
Molecular Mass
286.39192
Exact Mass
286.11398421
Charge
0
InChI
InChI=1S/C16H18N2OS/c1-10-7-8-12-13(9-10)20-15(17)14(12)16(19)18-11-5-3-2-4-6-11/h2-6,10H,7-9,17H2,1H3,(H,18,19)
InChIKey
UQWNQSQLJJGULA-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.843533
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.704354
LogD (pH = 7.4)
4.7043405
Log P
4.7043552
Molar Refractivity
84.5265
Polarizability
31.04941
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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