Molecule

ID:71083

General Information
Structure
Molecular Formula
C₅H₅F₃N₄
Molecular Mass
178.1152096
Exact Mass
178.04663084
Charge
0
InChI
InChI=1S/C5H5F3N4/c6-1-3(9)2(7)5(12-10)11-4(1)8/h10H2,(H3,9,11,12)
InChIKey
NNAPOUMJOQASRU-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(F)c(c(c1F)N)F
Isomeric Smiles
n1c(c(c(c(c1F)F)N)F)NN
Calculated Properties
JChem
Acid pKa
16.742373
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.7312533
LogD (pH = 7.4)
0.73390305
Log P
0.73478407
Molar Refractivity
40.2856
Polarizability
12.650859
Polar Surface Area
76.96
Rotatable Bonds
1
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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