Molecule

ID:70593

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClNO₄
Molecular Mass
201.56396
Exact Mass
200.98288529
Charge
0
InChI
InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
ZKUYSJHXBFFGPU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
1.4557971
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.238813
LogD (pH = 7.4)
-1.3529425
Log P
2.1748576
Molar Refractivity
44.4395
Polarizability
16.641258
Polar Surface Area
80.44
Rotatable Bonds
2
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