Molecule

ID:120889

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O₃
Molecular Mass
261.06154
Exact Mass
259.97554742
Charge
0
InChI
InChI=1S/C9H5ClN2O3.ClH/c10-5-1-2-7-11-3-6(9(14)15)8(13)12(7)4-5;/h1-4H,(H,14,15);1H
InChIKey
PHPYEEIYNHBLAX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(c1)c(=O)c(cn2)C(=O)O.Cl
Isomeric Smiles
n12c(=O)c(cnc1ccc(c2)Cl)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.5385554
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3206742
LogD (pH = 7.4)
-2.7296035
Log P
0.63390577
Molar Refractivity
53.7196
Polarizability
19.582258
Polar Surface Area
69.97
Rotatable Bonds
1
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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