Molecule

ID:62673

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃
Molecular Mass
291.34554
Exact Mass
291.15829155
Charge
0
InChI
InChI=1S/C15H21N3O3/c1-10-9-13(3-4-14(20)21)17-15(16-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
InChIKey
GMEOGJVWIPNKSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(C)nc(n1)C1CCN(CC1)C(=O)C
Isomeric Smiles
c1(nc(cc(n1)C)CCC(=O)O)C1CCN(C(=O)C)CC1
Calculated Properties
JChem
Acid pKa
4.037052
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.98662543
LogD (pH = 7.4)
-2.6722634
Log P
0.49119443
Molar Refractivity
77.4205
Polarizability
29.753279
Polar Surface Area
83.39
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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