Molecule

ID:27007

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-6(10)9(13)11-7-4-2-3-5-8(7)12(14)15/h2-6H,1H3,(H,11,13)
InChIKey
RUGNNTYZTSTHKK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(NC(=O)C(Cl)C)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
11.149002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2570474
LogD (pH = 7.4)
2.256975
Log P
2.2570484
Molar Refractivity
57.4928
Polarizability
20.860327
Polar Surface Area
74.92
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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