Molecule

ID:79524

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-4-5-11-12(14-9(3)16)7-6-10(8(2)15)13(11)17/h4,6-7,17H,1,5H2,2-3H3,(H,14,16)
InChIKey
DDGVTEAOSKORJC-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(ccc(c1O)C(=O)C)NC(=O)C
Isomeric Smiles
N(c1ccc(c(c1CC=C)O)C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
9.644418
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2135782
LogD (pH = 7.4)
2.2111616
Log P
2.2136092
Molar Refractivity
67.592
Polarizability
24.832
Polar Surface Area
66.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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