Molecule

ID:134802

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₆
Molecular Mass
329.29772309
Exact Mass
329.15069648
Charge
0
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1/i9+1,10+1,12+1,13+1,14+1,17+1
InChIKey
FWMXCVVHFCFTTA-XWRQDYOUSA-N
Canonic Smiles
O=[13C](Oc1ccccc1)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)[15NH][13C@@H]([13CH2][13CH2][13C](=O)Oc1ccccc1)[13C](=O)O
Calculated Properties
JChem
Acid pKa
3.6345267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.50204843
LogD (pH = 7.4)
-0.96658933
Log P
2.3640878
Molar Refractivity
80.7074
Polarizability
31.990978
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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