Molecule

ID:5496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O₃
Molecular Mass
276.67516
Exact Mass
276.03016984
Charge
0
InChI
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
InChIKey
DNTSIBUQMRRYIU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1C(=O)Nc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.418081
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.609159
LogD (pH = 7.4)
3.60912
Log P
3.6091595
Molar Refractivity
72.7168
Polarizability
26.737232
Polar Surface Area
72.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.39
LOG S
-4.74
Solubility (Water)
5.01e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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