Molecule

ID:71283

General Information
Structure
Molecular Formula
C₈H₆Cl₂F₃N₃O
Molecular Mass
288.0539496
Exact Mass
286.98400185
Charge
0
InChI
InChI=1S/C8H6Cl2F3N3O/c9-2-6(17)15-16-7-5(10)1-4(3-14-7)8(11,12)13/h1,3H,2H2,(H,14,16)(H,15,17)
InChIKey
QVSMDXOYEIBZSO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)NNC(=O)CCl)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
9.433539
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.467715
LogD (pH = 7.4)
2.464391
Log P
2.4679368
Molar Refractivity
57.8348
Polarizability
20.837965
Polar Surface Area
54.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation