Molecule

ID:38418

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₆
Molecular Mass
323.34104
Exact Mass
323.1368874
Charge
0
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
InChIKey
SOHLZANWVLCPHK-LBPRGKRZSA-N
Canonic Smiles
O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Isomeric Smiles
C(=O)(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.757916
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3990914
LogD (pH = 7.4)
-1.1392635
Log P
2.1419413
Molar Refractivity
80.7874
Polarizability
32.006542
Polar Surface Area
101.93
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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