Molecule

ID:44548

General Information
Structure
Molecular Formula
C₈H₆ClNO₄
Molecular Mass
215.59054
Exact Mass
214.99853536
Charge
0
InChI
InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
InChIKey
JGBJHRKCUKTQOE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(=O)OC)Cl
Isomeric Smiles
c1(c([N+](=O)[O-])ccc(c1)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5207517
LogD (pH = 7.4)
2.5207517
Log P
2.5207517
Molar Refractivity
49.2086
Polarizability
18.674643
Polar Surface Area
69.44
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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