Molecule
ID:35840
General Information
Molecular Formula
C₁₇H₂₁NO₄
Molecular Mass
303.35294
Exact Mass
303.14705816
Charge
0
InChI
InChI=1S/C17H21NO4/c1-11-15(17(19)20)12(2)18(9-10-21-3)16(11)13-5-7-14(22-4)8-6-13/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKey
YFSUTUTXUOCOQI-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(c2ccc(cc2)OC)c(c(c1C)C(=O)O)C
Isomeric Smiles
c1(c(n(c(c1C)c1ccc(cc1)OC)CCOC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1639671
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6988844
LogD (pH = 7.4)
-0.44161695
Log P
3.0099514
Molar Refractivity
85.681
Polarizability
33.475643
Polar Surface Area
60.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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