Molecule

ID:61354

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-9(16)14-10-4-5-12(17)11(8-10)13(18)6-7-15(2)3/h4-8,17H,1-3H3,(H,14,16)/b7-6+
InChIKey
AGGMFSFGXUUSRA-VOTSOKGWSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)C(=O)/C=C/N(C)C)O
Isomeric Smiles
c1(C(=O)/C=C/N(C)C)c(ccc(NC(=O)C)c1)O
Calculated Properties
JChem
Acid pKa
8.140796
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8051207
LogD (pH = 7.4)
1.3679105
Log P
1.4593663
Molar Refractivity
71.6569
Polarizability
25.979939
Polar Surface Area
69.64
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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