Molecule

ID:59283

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-4-17-14(16)13-8-10-7-11(18-9(2)3)5-6-12(10)15-13/h5-9,15H,4H2,1-3H3
InChIKey
UIEPRCRCRNLUSI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccc(c2)OC(C)C
Isomeric Smiles
c1(ccc2[nH]c(cc2c1)C(=O)OCC)OC(C)C
Calculated Properties
JChem
Acid pKa
11.570427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9680052
LogD (pH = 7.4)
2.96798
Log P
2.9680057
Molar Refractivity
69.4265
Polarizability
28.003782
Polar Surface Area
51.32
Rotatable Bonds
5
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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