Molecule

ID:96077

General Information
Structure
Molecular Formula
C₁₃H₆ClF₃N₄O₅
Molecular Mass
390.6587496
Exact Mass
389.99788165
Charge
0
InChI
InChI=1S/C13H6ClF3N4O5/c14-11-7(12(18)22)8(13(15,16)17)10(21(25)26)9(19-11)5-2-1-3-6(4-5)20(23)24/h1-4H,(H2,18,22)
InChIKey
NAGHFWZDLMMRAN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(nc(c(c1C(F)(F)F)C(=O)N)Cl)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1c(c(c(c(c1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C(=O)N)Cl
Calculated Properties
JChem
Acid pKa
10.905427
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.2213297
LogD (pH = 7.4)
3.2214491
Log P
3.221328
Molar Refractivity
84.2329
Polarizability
30.48644
Polar Surface Area
147.62
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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