Molecule

ID:80443

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇BrClN₃O₇
Molecular Mass
550.74328
Exact Mass
548.99383958
Charge
0
InChI
InChI=1S/C22H17ClN3O7.BrH/c1-14(33-22(28)16-6-9-19(23)20(11-16)26(31)32)17-3-2-10-24(12-17)13-21(27)15-4-7-18(8-5-15)25(29)30;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
InChIKey
WECOUTCUJWJWAF-UHFFFAOYSA-M
Canonic Smiles
CC(c1ccc[n+](c1)CC(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl.[Br-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)C(=O)OC(c1ccc[n+](c1)CC(=O)c1ccc(cc1)[N+](=O)[O-])C)[O-].[Br-]
Calculated Properties
JChem
Acid pKa
14.535433
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.6729655
LogD (pH = 7.4)
0.6729655
Log P
0.6729655
Molar Refractivity
120.4691
Polarizability
44.6182
Polar Surface Area
138.89
Rotatable Bonds
9
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