Molecule

ID:116454

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₄
Molecular Mass
268.3089
Exact Mass
268.14230713
Charge
0
InChI
InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15(10-11(16)17)9-8-14-6-4-5-7-14/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKey
NGBPKZBRFCWPFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C(=O)OC(C)(C)C)CCn1cccc1
Isomeric Smiles
C(=O)(N(CC(=O)O)CCn1cccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1741524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33040106
LogD (pH = 7.4)
-1.3772973
Log P
1.673579
Molar Refractivity
69.5176
Polarizability
27.08169
Polar Surface Area
71.77
Rotatable Bonds
7
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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