Molecule

ID:37010

General Information
Structure
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-20-16(19)12-7-9-14(10-8-12)21-11-15(18)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,17,18)
InChIKey
VDIYANYTHNBLPU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)OCC(=O)NC1CCCCC1
Isomeric Smiles
c1c(ccc(c1)C(=O)OC)OCC(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
14.562345
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5130389
LogD (pH = 7.4)
2.5130389
Log P
2.5130389
Molar Refractivity
78.3642
Polarizability
30.652811
Polar Surface Area
64.63
Rotatable Bonds
6
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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