Molecule

ID:17518

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-6(11(15)16)5-13-8(3)10(9(4)14)7(2)12-13/h6H,5H2,1-4H3,(H,15,16)
InChIKey
SAMRRADEFYZVRK-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1nc(c(c1C)C(=O)C)C
Isomeric Smiles
c1(c(n(nc1C)CC(C(=O)O)C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
4.0428705
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.958844
LogD (pH = 7.4)
-2.6088843
Log P
0.33100724
Molar Refractivity
70.4639
Polarizability
22.34028
Polar Surface Area
72.19
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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