Molecule

ID:59798

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c20-18(21)9-11-19-10-8-15-12-16(6-7-17(15)19)22-13-14-4-2-1-3-5-14/h1-8,10,12H,9,11,13H2,(H,20,21)
InChIKey
VGRZZZKWULRNPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc2c1ccc(c2)OCc1ccccc1
Isomeric Smiles
n1(c2c(cc1)cc(OCc1ccccc1)cc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.216607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2745006
LogD (pH = 7.4)
0.5553936
Log P
3.5774817
Molar Refractivity
83.901
Polarizability
33.68266
Polar Surface Area
51.46
Rotatable Bonds
6
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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