Molecule

ID:16228

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₂O₄
Molecular Mass
320.38346
Exact Mass
320.17360726
Charge
0
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-14-11-19(10-13(14)15(20)21)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-,14-/m0/s1
InChIKey
XQJFVIAIJBWDBL-KBPBESRZSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]1CN(C[C@@H]1C(=O)O)Cc1ccccc1
Isomeric Smiles
[C@H]1([C@H](CN(C1)Cc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.5346122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.55541366
LogD (pH = 7.4)
-0.5880983
Log P
-0.5538136
Molar Refractivity
85.9656
Polarizability
33.81207
Polar Surface Area
78.87
Rotatable Bonds
6
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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