Molecule

ID:95367

General Information
Structure
Molecular Formula
C₁₅H₉ClF₃N₃O₄
Molecular Mass
387.6978696
Exact Mass
387.02336812
Charge
0
InChI
InChI=1S/C15H9ClF3N3O4/c16-12-6-5-10(22(25)26)7-11(12)14(24)21-20-13(23)8-1-3-9(4-2-8)15(17,18)19/h1-7H,(H,20,23)(H,21,24)
InChIKey
RKMFHCIXCIPQOD-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccc(cc1)C(F)(F)F)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.532474
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5104883
LogD (pH = 7.4)
3.5104601
Log P
3.5104885
Molar Refractivity
86.776
Polarizability
30.860771
Polar Surface Area
104.02
Rotatable Bonds
5
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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