Molecule

ID:39705

General Information
Structure
Molecular Formula
C₈H₈ClF₃N₄O
Molecular Mass
268.6235296
Exact Mass
268.03387324
Charge
0
InChI
InChI=1S/C8H8ClF3N4O/c9-5-1-4(8(10,11)12)2-14-7(5)15-3-6(17)16-13/h1-2H,3,13H2,(H,14,15)(H,16,17)
InChIKey
CRVANXHJWKAGIZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(nc1)NCC(=O)NN)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.240026
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.67238766
LogD (pH = 7.4)
0.6786159
Log P
0.6792672
Molar Refractivity
57.5778
Polarizability
20.290049
Polar Surface Area
80.04
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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