Molecule

ID:26613

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂OS
Molecular Mass
356.52482
Exact Mass
356.19223453
Charge
0
InChI
InChI=1S/C21H28N2OS/c1-4-21(2,3)15-10-11-16-17(12-15)25-19(22)18(16)20(24)23-13-14-8-6-5-7-9-14/h5-9,15H,4,10-13,22H2,1-3H3,(H,23,24)
InChIKey
MRKDFMSHYBYVPD-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.804341
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.887462
LogD (pH = 7.4)
5.8874636
Log P
5.8874636
Molar Refractivity
105.8064
Polarizability
40.069084
Polar Surface Area
55.12
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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