Molecule

ID:114947

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-6-9(13-14-10(6)11(15)16)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
VUWBFEYSOONJRC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1C)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1ccc(cc1)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.950842
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.49661636
LogD (pH = 7.4)
-0.4747983
Log P
3.0055556
Molar Refractivity
61.4893
Polarizability
24.050167
Polar Surface Area
65.98
Rotatable Bonds
2
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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