Molecule

ID:62717

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-10-16(11-17,13(18)19)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKey
WVDRQKQXRDXTQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CN(C1)C(=O)OC(C)(C)C)Cc1ccccc1
Isomeric Smiles
C1(CN(C(=O)OC(C)(C)C)C1)(C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.391951
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5814749
LogD (pH = 7.4)
-0.17370473
Log P
2.7204897
Molar Refractivity
77.7574
Polarizability
30.449203
Polar Surface Area
66.84
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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