Molecule

ID:13113

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)
InChIKey
TWZMVQARIIRSDZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc([nH]1)CCC(=O)O
Isomeric Smiles
c1c(ccc(c1)c1[nH]c(cc1)CCC(=O)O)OC
Calculated Properties
JChem
Acid pKa
4.5416355
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3065486
LogD (pH = 7.4)
-0.46591836
Log P
2.3090959
Molar Refractivity
68.2338
Polarizability
27.51984
Polar Surface Area
62.32
Rotatable Bonds
5
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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