Molecule

ID:26565

General Information
Structure
Molecular Formula
C₂₁H₂₈N₂OS
Molecular Mass
356.52482
Exact Mass
356.19223453
Charge
0
InChI
InChI=1S/C21H28N2OS/c1-5-21(3,4)14-10-11-15-17(12-14)25-19(22)18(15)20(24)23-16-9-7-6-8-13(16)2/h6-9,14H,5,10-12,22H2,1-4H3,(H,23,24)
InChIKey
BNTPJLCBRDZHIL-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccccc1C)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1c(C)cccc1
Calculated Properties
JChem
Acid pKa
11.953553
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.693979
LogD (pH = 7.4)
6.693969
Log P
6.69398
Molar Refractivity
107.7934
Polarizability
40.181572
Polar Surface Area
55.12
Rotatable Bonds
4
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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