Molecule

ID:40076

General Information
Structure
MolImage
Molecular Formula
C₉H₃Cl₂F₃N₂O
Molecular Mass
283.0341296
Exact Mass
281.95745275
Charge
0
InChI
InChI=1S/C9H3Cl2F3N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)
InChIKey
LKTKENZRCHBOSF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2nc(O)c(nc2cc1Cl)C(F)(F)F
Isomeric Smiles
c1(nc2c(nc1O)cc(c(c2)Cl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.883126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.061741
LogD (pH = 7.4)
4.060356
Log P
4.0617585
Molar Refractivity
54.9561
Polarizability
21.813662
Polar Surface Area
46.01
Rotatable Bonds
1
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