Molecule

ID:24060

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₃
Molecular Mass
284.73868
Exact Mass
284.09277009
Charge
0
InChI
InChI=1S/C13H16N2O3.ClH/c1-15-11-4-3-8(18-2)7-10(11)9(5-6-14)12(15)13(16)17;/h3-4,7H,5-6,14H2,1-2H3,(H,16,17);1H
InChIKey
PEWWGGOGCWYDQB-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C(=O)O)n(c2c1cc(OC)cc2)C.Cl
Isomeric Smiles
c12c(n(c(c1CCN)C(=O)O)C)ccc(c2)OC.Cl
Calculated Properties
JChem
Acid pKa
3.110164
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1340243
LogD (pH = 7.4)
-1.1344321
Log P
-1.1330737
Molar Refractivity
68.8665
Polarizability
27.271036
Polar Surface Area
77.48
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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