Molecule

ID:62723

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₄
Molecular Mass
306.35688
Exact Mass
306.15795719
Charge
0
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-8-17-13(10-18)11-4-6-12(7-5-11)14(19)20/h4-7,13,17H,8-10H2,1-3H3,(H,19,20)
InChIKey
NOFZILQIQHEJAT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNC(C1)c1ccc(cc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(NCC1)c1ccc(C(=O)O)cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.784335
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4046299
LogD (pH = 7.4)
-0.75724924
Log P
-0.41403985
Molar Refractivity
81.9829
Polarizability
31.946404
Polar Surface Area
78.87
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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