Molecule

ID:53489

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O₄
Molecular Mass
217.56666
Exact Mass
216.9890333
Charge
0
InChI
InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey
LHRIICYSGQGXSX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)Cl)N
Calculated Properties
JChem
Acid pKa
11.71744
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2783327
LogD (pH = 7.4)
2.2783132
Log P
2.278333
Molar Refractivity
48.2042
Polarizability
17.411263
Polar Surface Area
112.3
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