Molecule

ID:50700

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀F₃N₃O₆
Molecular Mass
337.2088096
Exact Mass
337.05216972
Charge
0
InChI
InChI=1S/C11H10F3N3O6/c1-23-9-6(2-3-15-10(18)11(12,13)14)4-7(16(19)20)5-8(9)17(21)22/h4-5H,2-3H2,1H3,(H,15,18)
InChIKey
JZODKUSYIZSQRH-UHFFFAOYSA-N
Canonic Smiles
COc1c(CCNC(=O)C(F)(F)F)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1OC)CCNC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.278362
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.7108481
LogD (pH = 7.4)
1.1428002
Log P
2.061148
Molar Refractivity
70.853
Polarizability
25.096514
Polar Surface Area
129.97
Rotatable Bonds
7
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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