Molecule

ID:37548

General Information
Structure
Molecular Formula
C₁₇H₂₃N₃O₄
Molecular Mass
333.38222
Exact Mass
333.16885623
Charge
0
InChI
InChI=1S/C17H23N3O4/c1-17(2,3)24-15(21)19-8-6-12(7-9-19)20-13-10-11(18)4-5-14(13)23-16(20)22/h4-5,10,12H,6-9,18H2,1-3H3
InChIKey
OAMBXGIEJYKTKW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)n(C1CCN(CC1)C(=O)OC(C)(C)C)c(=O)o2
Isomeric Smiles
c1(ccc2c(c1)n(c(=O)o2)C1CCN(CC1)C(=O)OC(C)(C)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2914618
LogD (pH = 7.4)
1.2936895
Log P
1.293718
Molar Refractivity
89.232
Polarizability
34.082634
Polar Surface Area
85.1
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
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Molecule Details
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References
Bioactivity
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