Molecule

ID:4441

General Information
Structure
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Molecular Formula
C₁₈H₃₁GdN₄O₉
Molecular Mass
604.71014
Exact Mass
605.13320659
Charge
0
InChI
InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3
InChIKey
ZPDFIIGFYAHNSK-UHFFFAOYSA-K
Canonic Smiles
OCC(C(N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CO)O.[Gd+3]
Isomeric Smiles
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]
Calculated Properties
JChem
Acid pKa
1.5443879
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
-10.374291
LogD (pH = 7.4)
-12.051273
Log P
-9.238706
Molar Refractivity
141.0588
Polarizability
42.573895
Polar Surface Area
194.04
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.47
LOG S
-1.31
Solubility (Water)
3.52e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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