Molecule

ID:110

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈GdN₅O₉
Molecular Mass
591.67162
Exact Mass
592.1128055
Charge
0
InChI
InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3
InChIKey
XPCLDSMKWNNKOM-UHFFFAOYSA-K
Canonic Smiles
CNC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O.[Gd+3]
Isomeric Smiles
[Gd+3].[O-]C(=O)CN(CCN(CC(=O)NC)CC(=O)[O-])CCN(CC(=O)NC)CC(=O)[O-].O
Calculated Properties
JChem
Acid pKa
2.3585072
H Acceptors
11
H Donor
2
LogD (pH = 5.5)
-9.196694
LogD (pH = 7.4)
-12.521592
Log P
-6.899185
Molar Refractivity
132.3984
Polarizability
38.687607
Polar Surface Area
188.31
Rotatable Bonds
16
Lipinski's Rule of Five
false
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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