Molecule

ID:68752

General Information
Structure
Molecular Formula
C₈H₆ClNO₄
Molecular Mass
215.59054
Exact Mass
214.99853536
Charge
0
InChI
InChI=1S/C8H6ClNO4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
WUXCECMNMNJYSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
C(=O)(Cc1cc(c(cc1)Cl)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.98754
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.31889582
LogD (pH = 7.4)
-1.3210294
Log P
2.1550229
Molar Refractivity
48.4909
Polarizability
18.487879
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
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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