Molecule

ID:79153

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₅
Molecular Mass
260.63116
Exact Mass
260.01999908
Charge
0
InChI
InChI=1S/C9H9ClN2O5/c1-16-7-4(10)3-5(12(14)15)8(17-2)6(7)9(11)13/h3H,1-2H3,(H2,11,13)
InChIKey
XHJGSTYWRKCRFP-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc(c(c1C(=O)N)OC)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1)Cl)OC)C(=O)N)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.661773
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0525727
LogD (pH = 7.4)
1.0525937
Log P
1.0525725
Molar Refractivity
60.1923
Polarizability
22.240355
Polar Surface Area
107.37
Rotatable Bonds
4
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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