Molecule

ID:79024

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Br₃N₄
Molecular Mass
450.95454
Exact Mass
447.85338237
Charge
0
InChI
InChI=1S/C12H11Br3N4/c1-18(2)7-16-8-3-5-9(6-4-8)19-12(15)10(13)11(14)17-19/h3-7H,1-2H3
InChIKey
ONJAZRXGWHQLFN-UHFFFAOYSA-N
Canonic Smiles
CN(/C=N/c1ccc(cc1)n1nc(c(c1Br)Br)Br)C
Isomeric Smiles
n1(c2ccc(cc2)/N=C/N(C)C)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.094699
LogD (pH = 7.4)
2.1057506
Log P
3.8774776
Molar Refractivity
90.7667
Polarizability
33.62251
Polar Surface Area
33.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
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