Molecule

ID:75217

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
InChIKey
JXIJUAWSDBACEB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)OC)Cl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3596034
LogD (pH = 7.4)
2.3596034
Log P
2.3596034
Molar Refractivity
43.6465
Polarizability
16.720774
Polar Surface Area
52.37
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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