Molecule

ID:103956

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇Cl₂F₃N₂OS
Molecular Mass
507.4394896
Exact Mass
506.11732451
Charge
0
InChI
InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
InChIKey
IOVDQEIIMOZNNA-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
Isomeric Smiles
Cl.Cl.OCCN1CCN(CC/C=C/2\c3c(Sc4c2cc(cc4)C(F)(F)F)cccc3)CC1
Calculated Properties
JChem
Acid pKa
15.593099
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.669585
LogD (pH = 7.4)
3.4309251
Log P
4.4967875
Molar Refractivity
128.1692
Polarizability
44.335587
Polar Surface Area
26.71
Rotatable Bonds
6
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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