Molecule

ID:40226

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
InChIKey
GUZQYDFNVLHCFL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Oc1n(C)nc(c1C(=O)O)C
Isomeric Smiles
c1(c(c(nn1C)C)C(=O)O)Oc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.925061
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.78195566
LogD (pH = 7.4)
-0.82750404
Log P
2.3836818
Molar Refractivity
77.108
Polarizability
25.282837
Polar Surface Area
64.35
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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