Molecule

ID:103958

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈Cl₂F₃N₃OS
Molecular Mass
510.4434296
Exact Mass
509.12822355
Charge
0
InChI
InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H
InChIKey
MBHNWCYEGXQEIT-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
Isomeric Smiles
Cl.Cl.OCCN1CCN(CCCN2c3c(Sc4ccc(cc24)C(F)(F)F)cccc3)CC1
Calculated Properties
JChem
Acid pKa
15.593098
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3181694
LogD (pH = 7.4)
3.0929255
Log P
3.9658215
Molar Refractivity
117.2676
Polarizability
43.838596
Polar Surface Area
29.95
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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