Molecule

ID:56301

General Information
Structure
MolImage
Molecular Formula
C₁₄H₆BrClF₃N₃O
Molecular Mass
404.5691496
Exact Mass
402.93348617
Charge
0
InChI
InChI=1S/C14H6BrClF3N3O/c15-8-3-1-7(2-4-8)10-5-11(14(17,18)19)22-13(21-10)9(6-20-22)12(16)23/h1-6H
InChIKey
DHCJTRGNEQLHGJ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)Br
Isomeric Smiles
c12n(c(cc(n2)c2ccc(cc2)Br)C(F)(F)F)ncc1C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4435606
LogD (pH = 7.4)
4.443563
Log P
4.443563
Molar Refractivity
93.1265
Polarizability
31.274109
Polar Surface Area
47.26
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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