Molecule

ID:36271

General Information
Structure
Molecular Formula
C₁₆H₂₀N₂O₅
Molecular Mass
320.3404
Exact Mass
320.13722175
Charge
0
InChI
InChI=1S/C16H20N2O5/c1-16(2)11(12(16)15(21)22)14(20)18-7-5-17(6-8-18)13(19)10-4-3-9-23-10/h3-4,9,11-12H,5-8H2,1-2H3,(H,21,22)
InChIKey
KBGMSXKDTQTSFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)C(=O)c1ccco1
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(C(=O)c2occc2)CC1)(C)C
Calculated Properties
JChem
Acid pKa
4.0225296
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4927651
LogD (pH = 7.4)
-3.1509035
Log P
-0.0048942454
Molar Refractivity
80.3048
Polarizability
30.69834
Polar Surface Area
91.06
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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