Molecule

ID:54975

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃N₃O₄
Molecular Mass
355.47232
Exact Mass
355.24710655
Charge
0
InChI
InChI=1S/C18H33N3O4/c1-16(2,3)24-14(22)20-10-11-21(15(23)25-17(4,5)6)18(13-20)8-7-9-19-12-18/h19H,7-13H2,1-6H3
InChIKey
ZJJGLQVTFKLEIK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(C2(C1)CCCNC2)C(=O)OC(C)(C)C)OC(C)(C)C
Isomeric Smiles
N1(CCN(CC21CNCCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2973163
LogD (pH = 7.4)
-0.13903846
Log P
1.8625091
Molar Refractivity
95.2642
Polarizability
37.78578
Polar Surface Area
71.11
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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