Molecule

ID:33126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₃
Molecular Mass
280.70692
Exact Mass
280.06146997
Charge
0
InChI
InChI=1S/C13H13ClN2O3/c14-9-1-2-10-11(7-9)19-13(15-10)16-5-3-8(4-6-16)12(17)18/h1-2,7-8H,3-6H2,(H,17,18)
InChIKey
QLKPIUVTPNKDQT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc2c(o1)cc(cc2)Cl
Isomeric Smiles
c1(nc2c(o1)cc(cc2)Cl)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.360688
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.621274
LogD (pH = 7.4)
-0.12873232
Log P
2.7893145
Molar Refractivity
69.8117
Polarizability
27.70715
Polar Surface Area
66.57
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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