Molecule

ID:74565

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉BrN₆O₃
Molecular Mass
507.33936
Exact Mass
506.0702005
Charge
0
InChI
InChI=1S/C23H19BrN6O3/c1-29-19(22(24)23(31)30(29)16-6-4-3-5-7-16)14-33-20-9-8-15(10-21(20)32-2)13-28-18(12-26)17(27)11-25/h3-10,13H,14,27H2,1-2H3
InChIKey
PJRJIWAESOZSJE-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C(\C#N)/N)/N=C/c1ccc(c(c1)OC)OCc1n(C)n(c(=O)c1Br)c1ccccc1
Isomeric Smiles
n1(n(c2ccccc2)c(=O)c(c1COc1c(cc(cc1)/C=N/C(=C(/C#N)\N)/C#N)OC)Br)C
Calculated Properties
JChem
Acid pKa
19.5628
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.8449403
LogD (pH = 7.4)
1.8449737
Log P
1.8449742
Molar Refractivity
129.7273
Polarizability
46.958847
Polar Surface Area
127.97
Rotatable Bonds
7
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