Molecule

ID:62571

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-6-4-7(12(14)15)2-3-8(6)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
InChIKey
SWSWELOJKQQJGV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(NC(=O)CCl)cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
12.855244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2017055
LogD (pH = 7.4)
2.201704
Log P
2.2017055
Molar Refractivity
58.0401
Polarizability
20.786451
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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