Molecule

ID:1715

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₂Cl₂F₂N₂O
Molecular Mass
487.3684864
Exact Mass
486.10772513
Charge
0
InChI
InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
InChIKey
VXIYTVJEIXMAQF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
Isomeric Smiles
Fc1ccc(c(F)c1)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
Calculated Properties
JChem
Acid pKa
19.584743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0635536
LogD (pH = 7.4)
3.737437
Log P
6.2844267
Molar Refractivity
127.679
Polarizability
49.85015
Polar Surface Area
32.34
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.52
LOG S
-6.6
Solubility (Water)
1.22e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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