Molecule

ID:39683

General Information
Structure
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H9ClN2O3/c1-5-3-9(12(14)15)8(4-7(5)10)11-6(2)13/h3-4H,1-2H3,(H,11,13)
InChIKey
KEELZFXRQAZCJA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(Cl)c(cc1[N+](=O)[O-])C
Isomeric Smiles
c1(c(cc(c(c1)NC(=O)C)[N+](=O)[O-])C)Cl
Calculated Properties
JChem
Acid pKa
11.709804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2684062
LogD (pH = 7.4)
2.2683861
Log P
2.2684064
Molar Refractivity
58.0917
Polarizability
20.836903
Polar Surface Area
74.92
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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