Molecule

ID:62335

General Information
Structure
Molecular Formula
C₁₃H₁₃F₉N₄O₆
Molecular Mass
492.2511488
Exact Mass
492.06913814
Charge
0
InChI
InChI=1S/C7H10N4.3C2HF3O2/c8-7-10-2-1-6(11-7)5-3-9-4-5;3*3-2(4,5)1(6)7/h1-2,5,9H,3-4H2,(H2,8,10,11);3*(H,6,7)
InChIKey
TZZFRENXVUBVOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Nc1nccc(n1)C1CNC1
Isomeric Smiles
n1c(nccc1C1CNC1)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.704927
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.638165
LogD (pH = 7.4)
-2.630834
Log P
-0.44277883
Molar Refractivity
42.8818
Polarizability
15.924535
Polar Surface Area
63.83
Rotatable Bonds
4
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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