Molecule

ID:131812

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃NO₉
Molecular Mass
361.34442
Exact Mass
361.13728132
Charge
0
InChI
InChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m00/s1
InChIKey
LBOPECYONBDFEM-RWALOXMOSA-N
Canonic Smiles
OC(=O)[C@H]([C@@H](C(=O)O)O)O.CC(NC[C@@H](c1ccc(c(c1)O)O)O)C
Isomeric Smiles
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
9.814519
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1009066
LogD (pH = 7.4)
-0.9903411
Log P
0.24020568
Molar Refractivity
58.3977
Polarizability
22.887892
Polar Surface Area
72.72
Rotatable Bonds
7
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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