Molecule

ID:35202

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-9-12(14(16)17)8-13(15(9)2)10-4-6-11(18-3)7-5-10/h4-8H,1-3H3,(H,16,17)
InChIKey
RQXSMQCDNKIVQJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(c(n1C)C)C(=O)O
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)OC)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3806498
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43743968
LogD (pH = 7.4)
-0.86422026
Log P
2.5435054
Molar Refractivity
69.5963
Polarizability
27.340742
Polar Surface Area
51.46
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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