Molecule

ID:96726

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClF₃N₃O
Molecular Mass
394.5743296
Exact Mass
392.94913623
Charge
0
InChI
InChI=1S/C13H8BrClF3N3O/c14-8-5-10(11(15)19-6-8)21-12(22)20-9-3-1-2-7(4-9)13(16,17)18/h1-6H,(H2,20,21,22)
InChIKey
WQJFMVIUOZFPHE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Br)cnc1Cl)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1cc(cnc1Cl)Br)C(=O)Nc1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.219961
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.3717976
LogD (pH = 7.4)
4.3711815
Log P
4.3718057
Molar Refractivity
83.3585
Polarizability
29.472895
Polar Surface Area
54.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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