Molecule

ID:30585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c12-10-5-13-14(7-10)6-8-1-3-9(4-2-8)11(15)16/h1-5,7H,6H2,(H,15,16)
InChIKey
UGZUJTGYNFLQEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1ncc(c1)Cl
Isomeric Smiles
n1(ncc(c1)Cl)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1234355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9954558
LogD (pH = 7.4)
-0.697083
Log P
2.3872066
Molar Refractivity
71.635
Polarizability
22.766926
Polar Surface Area
55.12
Rotatable Bonds
3
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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