Molecule

ID:94576

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₄N₃O
Molecular Mass
211.1170128
Exact Mass
211.03687468
Charge
0
InChI
InChI=1S/C6H5F4N3O/c1-14-4-2(6(8,9)10)3(7)12-5(11)13-4/h1H3,(H2,11,12,13)
InChIKey
AXRKVXJOBKXCIL-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)nc(c1C(F)(F)F)F
Isomeric Smiles
n1c(nc(c(c1F)C(F)(F)F)OC)N
Calculated Properties
JChem
Acid pKa
15.292426
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7505993
LogD (pH = 7.4)
1.7508595
Log P
1.7508628
Molar Refractivity
41.3502
Polarizability
13.690753
Polar Surface Area
61.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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