Molecule

ID:36857

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₃
Molecular Mass
287.31378
Exact Mass
287.12699142
Charge
0
InChI
InChI=1S/C15H17N3O3/c16-4-3-15(19)18-7-5-17(6-8-18)10-12-1-2-13-14(9-12)21-11-20-13/h1-2,9H,3,5-8,10-11H2
InChIKey
CTCNRXBJGNMEIQ-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Isomeric Smiles
C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C#N
Calculated Properties
JChem
Acid pKa
12.433445
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.16038918
LogD (pH = 7.4)
0.5392529
Log P
0.5620673
Molar Refractivity
76.0123
Polarizability
29.4006
Polar Surface Area
65.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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