Molecule

ID:112511

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅NO₆
Molecular Mass
327.3728
Exact Mass
327.16818753
Charge
0
InChI
InChI=1S/C10H15NO2.C6H10O4/c1-7(6-11-2)8-3-4-9(12)10(13)5-8;1-3(5(7)8)4(2)6(9)10/h3-5,7,11-13H,6H2,1-2H3;3-4H,1-2H3,(H,7,8)(H,9,10)/t7-;3-,4-/m10/s1
InChIKey
INFIGXCDUBMKBB-QOXRBVBGSA-N
Canonic Smiles
OC(=O)[C@H]([C@@H](C(=O)O)C)C.CNC[C@H](c1ccc(c(c1)O)O)C
Isomeric Smiles
C[C@@H]([C@H](C)C(=O)O)C(=O)O.CNC[C@@H](C)c1ccc(O)c(O)c1
Calculated Properties
JChem
Acid pKa
9.26645
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.641282
LogD (pH = 7.4)
-0.94835883
Log P
0.6360881
Molar Refractivity
52.4944
Polarizability
20.348747
Polar Surface Area
52.49
Rotatable Bonds
6
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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