Molecule

ID:50958

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₅
Molecular Mass
293.65932
Exact Mass
293.00910004
Charge
0
InChI
InChI=1S/C13H8ClNO5/c14-9-6-10(15(18)19)12(16)11(7-9)20-13(17)8-4-2-1-3-5-8/h1-7,16H
InChIKey
MFUOAENDVOLANZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(OC(=O)c2ccccc2)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1([N+](=O)[O-])c(c(OC(=O)c2ccccc2)cc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
6.8200803
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.505082
LogD (pH = 7.4)
3.86233
Log P
4.5251446
Molar Refractivity
71.9713
Polarizability
26.947866
Polar Surface Area
92.35
Rotatable Bonds
4
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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