Molecule

ID:25397

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₃
Molecular Mass
293.3166
Exact Mass
293.10519335
Charge
0
InChI
InChI=1S/C18H15NO3/c1-11-4-3-5-14-15(18(20)21)10-16(19-17(11)14)12-6-8-13(22-2)9-7-12/h3-10H,1-2H3,(H,20,21)
InChIKey
WERFLPDFGFSTQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OC)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.590042
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2606509
LogD (pH = 7.4)
0.8267373
Log P
4.177309
Molar Refractivity
83.5041
Polarizability
34.552036
Polar Surface Area
59.42
Rotatable Bonds
3
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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