Molecule

ID:83091

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃O₄
Molecular Mass
285.68368
Exact Mass
285.05163356
Charge
0
InChI
InChI=1S/C11H12ClN3O4/c12-9-2-1-8(7-10(9)15(17)18)13-11(16)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,16)
InChIKey
UIVPRAHFRZYJAR-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)N1CCOCC1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.81072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6502912
LogD (pH = 7.4)
1.6502895
Log P
1.6502912
Molar Refractivity
70.5951
Polarizability
25.785826
Polar Surface Area
87.39
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