Molecule

ID:50719

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃O₆
Molecular Mass
323.1822296
Exact Mass
323.03651965
Charge
0
InChI
InChI=1S/C10H8F3N3O6/c11-10(12,13)9(18)14-2-1-5-3-6(15(19)20)4-7(8(5)17)16(21)22/h3-4,17H,1-2H2,(H,14,18)
InChIKey
WZAQNOUVPIHSTQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(CCNC(=O)C(F)(F)F)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1O)CCNC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.85986
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.17087032
LogD (pH = 7.4)
-0.9048107
Log P
1.9152538
Molar Refractivity
66.3707
Polarizability
23.271257
Polar Surface Area
140.97
Rotatable Bonds
6
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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