Molecule

ID:51701

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-6-7-19-10-9(15)5-4-8(14-10)11(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKey
CCIBOAMARZYIMD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)N1CCOc2c1ccc(n2)C(=O)O
Isomeric Smiles
c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6419659
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.082568094
LogD (pH = 7.4)
-1.372815
Log P
1.9655808
Molar Refractivity
67.2743
Polarizability
25.884295
Polar Surface Area
79.73
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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