Molecule

ID:133607

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₈
Molecular Mass
382.36518
Exact Mass
382.13761567
Charge
0
InChI
InChI=1S/C13H16N2O2.C4H6O6/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9;5-1(3(7)8)2(6)4(9)10/h3-6H,2,7-8,14H2,1H3,(H,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t13-;1-,2-/m11/s1
InChIKey
DQUXPVVSVXIQNE-IMXLTCNTSA-N
Canonic Smiles
O[C@H]([C@H](C(=O)O)O)C(=O)O.CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N
Isomeric Smiles
CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
11.691995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2744231
LogD (pH = 7.4)
1.2991968
Log P
1.2995443
Molar Refractivity
65.3543
Polarizability
24.911802
Polar Surface Area
72.19
Rotatable Bonds
5
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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