Molecule

ID:44266

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-2-3-4-14-5-9-16(10-6-14)20-18(21)13-22-17-11-7-15(19)8-12-17/h5-12H,2-4,13,19H2,1H3,(H,20,21)
InChIKey
UBVXGSIJWMJKLM-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)NC(=O)CSc1ccc(cc1)N
Isomeric Smiles
C(=O)(Nc1ccc(cc1)CCCC)CSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
13.907116
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.1957636
LogD (pH = 7.4)
4.2202935
Log P
4.220616
Molar Refractivity
96.871
Polarizability
36.28836
Polar Surface Area
55.12
Rotatable Bonds
7
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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