Molecule

ID:26549

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂OS
Molecular Mass
286.39192
Exact Mass
286.11398421
Charge
0
InChI
InChI=1S/C16H18N2OS/c1-10-6-8-11(9-7-10)18-16(19)14-12-4-2-3-5-13(12)20-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
InChIKey
SGILTGZRNIXPNK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
12.019489
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.930756
LogD (pH = 7.4)
4.9307475
Log P
4.9307575
Molar Refractivity
85.0191
Polarizability
30.97222
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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