Molecule

ID:60567

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-12(18)17-9-7-16(8-10-17,15(19)20)11-13-3-5-14(21-2)6-4-13/h3-6H,7-11H2,1-2H3,(H,19,20)
InChIKey
BWHMJFMWQTYBBA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC1(CCN(CC1)C(=O)C)C(=O)O
Isomeric Smiles
C1CN(CCC1(Cc1ccc(cc1)OC)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.2730565
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.21707577
LogD (pH = 7.4)
-1.5155617
Log P
1.4668901
Molar Refractivity
78.3014
Polarizability
30.43266
Polar Surface Area
66.84
Rotatable Bonds
4
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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