Molecule

ID:96408

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂F₃N₃O
Molecular Mass
350.1233296
Exact Mass
348.99965191
Charge
0
InChI
InChI=1S/C13H8Cl2F3N3O/c14-8-2-1-3-9(6-8)19-12(22)21-11-5-7(13(16,17)18)4-10(15)20-11/h1-6H,(H2,19,20,21,22)
InChIKey
MXORHTVTLMQVCT-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc(Cl)cc(c1)C(F)(F)F)Nc1cccc(c1)Cl
Isomeric Smiles
N(c1cc(cc(n1)Cl)C(F)(F)F)C(=O)Nc1cccc(c1)Cl
Calculated Properties
JChem
Acid pKa
10.868387
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.801553
LogD (pH = 7.4)
4.801415
Log P
4.801555
Molar Refractivity
80.854
Polarizability
28.360613
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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