Molecule

ID:26561

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂OS
Molecular Mass
286.39192
Exact Mass
286.11398421
Charge
0
InChI
InChI=1S/C16H18N2OS/c1-10-6-2-4-8-12(10)18-16(19)14-11-7-3-5-9-13(11)20-15(14)17/h2,4,6,8H,3,5,7,9,17H2,1H3,(H,18,19)
InChIKey
VNJKMIQMXNBGFR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)Nc1ccccc1C
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
11.955408
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.930756
LogD (pH = 7.4)
4.930746
Log P
4.9307575
Molar Refractivity
85.0191
Polarizability
30.973173
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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