Molecule

ID:113751

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKey
UTAROPFLQDDMNS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)nn(c1Cl)c1ccccc1
Isomeric Smiles
c1(n(nc(c1C(=O)O)C)c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
3.111635
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21884376
LogD (pH = 7.4)
-1.2967128
Log P
2.1670728
Molar Refractivity
61.0733
Polarizability
23.453272
Polar Surface Area
55.12
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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