Molecule

ID:64886

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀F₃N₃O₅
Molecular Mass
285.1773096
Exact Mass
285.0572551
Charge
0
InChI
InChI=1S/C6H9N3O3.C2HF3O2/c1-2-11-6(10)5-9-8-4(3-7)12-5;3-2(4,5)1(6)7/h2-3,7H2,1H3;(H,6,7)
InChIKey
DWNHEOATMIJKLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CCOC(=O)c1nnc(o1)CN
Isomeric Smiles
o1c(nnc1CN)C(=O)OCC.OC(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6983495
LogD (pH = 7.4)
-1.2829314
Log P
-1.3085498
Molar Refractivity
41.0351
Polarizability
15.244656
Polar Surface Area
91.24
Rotatable Bonds
5
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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