Molecule

ID:76885

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄
Molecular Mass
227.60124
Exact Mass
226.99853536
Charge
0
InChI
InChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)
InChIKey
QBDALTIMHOITIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)/C=C/C(=O)O)Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.0763006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.28755537
LogD (pH = 7.4)
-0.7846874
Log P
2.6801152
Molar Refractivity
54.1852
Polarizability
20.112326
Polar Surface Area
80.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation