Molecule

ID:90578

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₄
Molecular Mass
215.59054
Exact Mass
214.99853536
Charge
0
InChI
InChI=1S/C8H6ClNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
KKNSDWSYFJIEKU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(cc1Cl)C
Isomeric Smiles
OC(=O)c1c(cc(c(c1)[N+](=O)[O-])Cl)C
Calculated Properties
JChem
Acid pKa
3.6271014
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.81907225
LogD (pH = 7.4)
-0.6451101
Log P
2.688279
Molar Refractivity
50.4849
Polarizability
18.402628
Polar Surface Area
83.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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