Molecule

ID:54353

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈F₆N₄O₃
Molecular Mass
358.1966392
Exact Mass
358.05005946
Charge
0
InChI
InChI=1S/C9H7F3N4O.C2HF3O2/c10-9(11,12)5-1-2-6(14-4-5)8-15-7(3-13)17-16-8;3-2(4,5)1(6)7/h1-2,4H,3,13H2;(H,6,7)
InChIKey
ZHMJJWDHVINRFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.NCc1onc(n1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(c2ccc(cn2)C(F)(F)F)nc(on1)CN.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12313677
LogD (pH = 7.4)
1.3021579
Log P
1.4791559
Molar Refractivity
63.3304
Polarizability
19.495722
Polar Surface Area
77.83
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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