Molecule

ID:72862

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀Cl₂F₂N₄O
Molecular Mass
453.3125064
Exact Mass
452.09822308
Charge
0
InChI
InChI=1S/C21H20Cl2F2N4O/c1-2-7-28(10-15-3-4-16(22)8-19(15)23)11-21(30,12-29-14-26-13-27-29)18-6-5-17(24)9-20(18)25/h2-6,8-9,13-14,30H,1,7,10-12H2
InChIKey
JGEFHHOYUUJESV-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1ccc(cc1Cl)Cl
Isomeric Smiles
c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1Cl)Cl)CC=C)O)F)F
Calculated Properties
JChem
Acid pKa
12.856277
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0829911
LogD (pH = 7.4)
4.519857
Log P
4.7003536
Molar Refractivity
126.437
Polarizability
43.316753
Polar Surface Area
54.18
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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