Molecule

ID:63051

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃F₆N₃O₄
Molecular Mass
365.2290392
Exact Mass
365.08102523
Charge
0
InChI
InChI=1S/C7H11N3.2C2HF3O2/c1-5-2-9-10-7(5)6-3-8-4-6;2*3-2(4,5)1(6)7/h2,6,8H,3-4H2,1H3,(H,9,10);2*(H,6,7)
InChIKey
USLRRQJCYKNQAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1c[nH]nc1C1CNC1
Isomeric Smiles
c1(n[nH]cc1C)C1CNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.249702
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.732245
LogD (pH = 7.4)
-1.6802543
Log P
0.44847685
Molar Refractivity
40.2997
Polarizability
15.139366
Polar Surface Area
40.71
Rotatable Bonds
3
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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