Molecule

ID:26591

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂OS
Molecular Mass
278.41298
Exact Mass
278.14528433
Charge
0
InChI
InChI=1S/C15H22N2OS/c16-14-13(11-8-4-5-9-12(11)19-14)15(18)17-10-6-2-1-3-7-10/h10H,1-9,16H2,(H,17,18)
InChIKey
MMFKBSDLBIZJLI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)NC1CCCCC1
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
15.950919
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.1990347
LogD (pH = 7.4)
4.199038
Log P
4.1990385
Molar Refractivity
79.4337
Polarizability
29.759598
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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