Molecule

ID:40793

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₂F₃N₅O
Molecular Mass
394.1791896
Exact Mass
393.03710005
Charge
0
InChI
InChI=1S/C14H12Cl2F3N5O/c15-9-5-8(14(17,18)19)6-21-12(9)24-13(25)11(16)10(7-22-24)23-3-1-20-2-4-23/h5-7,20H,1-4H2
InChIKey
WCFVYUSSELVKRM-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1n1ncc(c(c1=O)Cl)N1CCNCC1)C(F)(F)F
Isomeric Smiles
n1(c(=O)c(c(cn1)N1CCNCC1)Cl)c1ncc(cc1Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.78132206
LogD (pH = 7.4)
0.7093129
Log P
2.2438204
Molar Refractivity
88.8112
Polarizability
32.233086
Polar Surface Area
60.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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