Molecule

ID:79683

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-5-8(12(14)15)4-3-7(10)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
InChIKey
WAMJCKGDUUHSKY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(Cl)ccc(c1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)Cl)NC(=O)C)C)[O-]
Calculated Properties
JChem
Acid pKa
12.5830965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2684064
LogD (pH = 7.4)
2.2684038
Log P
2.2684064
Molar Refractivity
58.0917
Polarizability
20.848215
Polar Surface Area
74.92
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