Molecule

ID:121875

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆Cl₂F₃N₃S
Molecular Mass
480.4174496
Exact Mass
479.11765887
Charge
0
InChI
InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
InChIKey
BXDAOUXDMHXPDI-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
Isomeric Smiles
N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)CCCN1CCN(CC1)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8602431
LogD (pH = 7.4)
3.6257002
Log P
4.655924
Molar Refractivity
110.9753
Polarizability
41.350826
Polar Surface Area
9.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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