Molecule

ID:42298

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-7-4-5-14(13-7)8-2-3-9(11(15)16)10(12)6-8/h2-6H,1H3,(H,15,16)
InChIKey
JBSFTFLMZMRNLI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)c1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
n1(nc(cc1)C)c1cc(c(C(=O)O)cc1)Cl
Calculated Properties
JChem
Acid pKa
3.6528058
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5744496
LogD (pH = 7.4)
-0.88430417
Log P
2.23624
Molar Refractivity
61.0722
Polarizability
23.40934
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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