Molecule

ID:39317

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₄
Molecular Mass
280.3196
Exact Mass
280.14230713
Charge
0
InChI
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
BYTKQINZDKLYGV-LLVKDONJSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccncc1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1nccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.125861
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.13994165
LogD (pH = 7.4)
-1.4963895
Log P
0.42541653
Molar Refractivity
72.4567
Polarizability
28.464819
Polar Surface Area
88.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation