Molecule

ID:80078

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₄
Molecular Mass
244.63176
Exact Mass
244.02508446
Charge
0
InChI
InChI=1S/C9H9ClN2O4/c1-5(13)11-7-3-6(10)8(12(14)15)4-9(7)16-2/h3-4H,1-2H3,(H,11,13)
InChIKey
KQGNEXQCCNUZMT-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1NC(=O)C)Cl
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)OC)NC(=O)C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.015294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5973136
LogD (pH = 7.4)
1.5973037
Log P
1.5973138
Molar Refractivity
59.5137
Polarizability
21.675188
Polar Surface Area
84.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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