Molecule

ID:126054

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂ClF₂N₃O
Molecular Mass
393.8579864
Exact Mass
393.14194646
Charge
0
InChI
InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
InChIKey
PKZXLMVXBZICTF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
Isomeric Smiles
FC1(CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)CNCc1ncc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2037896
LogD (pH = 7.4)
2.6801772
Log P
2.8881955
Molar Refractivity
101.5719
Polarizability
38.621445
Polar Surface Area
45.23
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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