Molecule

ID:35992

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
InChIKey
DCIFXYFKVKDOLL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1
Isomeric Smiles
c1(ccc2[nH]c(cc2c1)C(=O)OCC)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
11.566078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9190953
LogD (pH = 7.4)
3.9190698
Log P
3.9190958
Molar Refractivity
84.8717
Polarizability
33.92791
Polar Surface Area
51.32
Rotatable Bonds
6
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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