Molecule

ID:52626

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₄
Molecular Mass
291.34224
Exact Mass
291.14705816
Charge
0
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(14(18)19)9-13(17)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKey
YOQSWKMNZBOUGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C(C1)c1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(CC1c1ccccc1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.439079
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.563363
LogD (pH = 7.4)
-0.19856893
Log P
2.6590042
Molar Refractivity
77.5982
Polarizability
30.446705
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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