Molecule

ID:17516

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-12-5-7-17(8-6-12)16(19)11-21-14-4-3-13(10-18)9-15(14)20-2/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKey
FVFCOLBNSXNYPN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OCC(=O)N1CCC(CC1)C
Isomeric Smiles
c1(c(cc(cc1)C=O)OC)OCC(=O)N1CCC(CC1)C
Calculated Properties
JChem
Acid pKa
16.582085
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6261836
LogD (pH = 7.4)
1.6261836
Log P
1.6261836
Molar Refractivity
79.9592
Polarizability
30.647154
Polar Surface Area
55.84
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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