Molecule

ID:18204

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c13-7-1-2-10-8(5-7)11(14-3-4-16)9(6-15-10)12(17)18/h1-2,5-6,16H,3-4H2,(H,14,15)(H,17,18)
InChIKey
ICDMJETXIILNFI-UHFFFAOYSA-N
Canonic Smiles
OCCNc1c(cnc2c1cc(Cl)cc2)C(=O)O
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)Cl)NCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8738108
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.2718318
LogD (pH = 7.4)
-0.12618995
Log P
0.2789437
Molar Refractivity
68.5264
Polarizability
26.598442
Polar Surface Area
82.45
Rotatable Bonds
4
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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