Molecule

ID:108742

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₂O₁₀
Molecular Mass
484.49688
Exact Mass
484.20569523
Charge
0
InChI
InChI=1S/2C9H13NO2.C4H6O6/c2*1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2*2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
KZZBAIXGUQOHKI-UHFFFAOYSA-N
Canonic Smiles
OC(C(C(=O)O)O)C(=O)O.CNCC(c1ccc(cc1)O)O.CNCC(c1ccc(cc1)O)O
Isomeric Smiles
CNCC(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.OC(C(O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
9.755471
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.5592577
LogD (pH = 7.4)
-1.3917326
Log P
-0.0709516
Molar Refractivity
47.2494
Polarizability
18.594215
Polar Surface Area
52.49
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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