Molecule

ID:43805

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrF₃N₃O₂
Molecular Mass
378.1445496
Exact Mass
376.99867327
Charge
0
InChI
InChI=1S/C13H11BrF3N3O2/c1-2-22-12(21)8-6-19-20(11(8)18)7-3-4-10(14)9(5-7)13(15,16)17/h3-6H,2,18H2,1H3
InChIKey
DKTHEUAJPNDRCG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
c1(c(cnn1c1cc(C(F)(F)F)c(cc1)Br)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9762092
LogD (pH = 7.4)
3.976314
Log P
3.9763155
Molar Refractivity
78.7438
Polarizability
29.048464
Polar Surface Area
70.14
Rotatable Bonds
5
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