Molecule

ID:79023

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Br₃N₄O₂
Molecular Mass
518.98544
Exact Mass
515.84321161
Charge
0
InChI
InChI=1S/C15H11Br3N4O2/c1-2-24-15(23)9(7-19)8-20-10-3-5-11(6-4-10)22-14(18)12(16)13(17)21-22/h3-6,8,20H,2H2,1H3
InChIKey
XEJNEJFLBCJBCQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/Nc1ccc(cc1)n1nc(c(c1Br)Br)Br)/C#N
Isomeric Smiles
n1(c2ccc(cc2)N/C=C(/C(=O)OCC)\C#N)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
13.460749
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2226844
LogD (pH = 7.4)
4.2226844
Log P
4.2226844
Molar Refractivity
103.6852
Polarizability
38.9258
Polar Surface Area
79.94
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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