Molecule

ID:79034

General Information
Structure
MolImage
Molecular Formula
C₁₇H₉Br₃Cl₂N₄O₂
Molecular Mass
611.89696
Exact Mass
607.76526691
Charge
0
InChI
InChI=1S/C17H9Br3Cl2N4O2/c18-13-14(19)25-26(15(13)20)9-6-4-8(5-7-9)23-17(28)24-16(27)12-10(21)2-1-3-11(12)22/h1-7H,(H2,23,24,27,28)
InChIKey
YWAJFLHWUMMETH-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)NC(=O)c2c(cccc2Cl)Cl)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
6.849509
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.207328
LogD (pH = 7.4)
5.58514
Log P
6.226237
Molar Refractivity
121.298
Polarizability
45.765972
Polar Surface Area
76.02
Rotatable Bonds
3
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