Molecule

ID:104141

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c19-17(20)8-13-10-18-16-7-6-14(9-15(13)16)21-11-12-4-2-1-3-5-12/h1-7,9-10,18H,8,11H2,(H,19,20)
InChIKey
GKIOPUYLJUOZHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
Isomeric Smiles
OC(=O)Cc1c[nH]c2c1cc(OCc1ccccc1)cc2
Calculated Properties
JChem
Acid pKa
4.1122503
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8745012
LogD (pH = 7.4)
0.18535967
Log P
3.276558
Molar Refractivity
79.5279
Polarizability
31.835846
Polar Surface Area
62.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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