Molecule

ID:62119

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₃O₄
Molecular Mass
309.36082
Exact Mass
309.16885623
Charge
0
InChI
InChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)17-7-4-5-12(6-8-17)18-10-11(9-16-18)13(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)
InChIKey
IIVJLAFREWVEDC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(CC1)n1ncc(c1)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(cn(nc1)C1CCN(C(=O)OC(C)(C)C)CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4263039
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5648465
LogD (pH = 7.4)
-1.8945974
Log P
1.5030026
Molar Refractivity
92.0137
Polarizability
30.980877
Polar Surface Area
84.66
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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