Molecule

ID:43571

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₃
Molecular Mass
285.72674
Exact Mass
285.08801907
Charge
0
InChI
InChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)9-7-14-15-11(17)10(9)13/h7-8H,2-6H2,1H3,(H,15,17)
InChIKey
ASEIXNPBKUKQDV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1cn[nH]c(=O)c1Cl
Isomeric Smiles
c1(c(N2CCC(C(=O)OCC)CC2)cn[nH]c1=O)Cl
Calculated Properties
JChem
Acid pKa
9.042136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6150783
LogD (pH = 7.4)
0.6065863
Log P
0.6152487
Molar Refractivity
72.346
Polarizability
26.948942
Polar Surface Area
71.0
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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