Molecule

ID:41739

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₃
Molecular Mass
285.33766
Exact Mass
285.13649347
Charge
0
InChI
InChI=1S/C17H19NO3/c1-19-13-2-3-16-14(10-13)15(11-18-16)12-4-6-17(7-5-12)20-8-9-21-17/h2-4,10-11,18H,5-9H2,1H3
InChIKey
QYGVLTKSAUBNID-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C1=CCC2(CC1)OCCO2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)C1=CCC2(OCCO2)CC1
Calculated Properties
JChem
Acid pKa
16.522858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8434021
LogD (pH = 7.4)
2.8434021
Log P
2.8434021
Molar Refractivity
81.5403
Polarizability
32.544212
Polar Surface Area
43.48
Rotatable Bonds
2
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
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References
Bioactivity
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