Molecule

ID:57996

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₄
Molecular Mass
215.59054
Exact Mass
214.99853536
Charge
0
InChI
InChI=1S/C8H6ClNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
DYFFUJNIXCDLOR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(OC(=O)CCl)cc1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0578349
LogD (pH = 7.4)
2.0578349
Log P
2.0578349
Molar Refractivity
48.2641
Polarizability
18.628588
Polar Surface Area
69.44
Rotatable Bonds
4
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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