Molecule

ID:60262

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c1-6(12)4-7-5-8(11(13)14)2-3-9(7)10/h2-3,5H,4H2,1H3
InChIKey
AMDVRMUSPZTKEV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1CC(=O)C)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
12.955991
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4846485
LogD (pH = 7.4)
2.4846473
Log P
2.4846485
Molar Refractivity
53.0462
Polarizability
19.751524
Polar Surface Area
62.89
Rotatable Bonds
3
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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