Molecule

ID:479

General Information
Structure
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Molecular Formula
C₁₇H₂₉GdN₄O₇
Molecular Mass
558.68476
Exact Mass
559.12772729
Charge
0
InChI
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKey
DPNNNPAKRZOSMO-UHFFFAOYSA-K
Canonic Smiles
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]
Isomeric Smiles
[Gd+3].OC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C
Calculated Properties
JChem
Acid pKa
0.7627792
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
-8.556765
LogD (pH = 7.4)
-10.277726
Log P
-7.54848
Molar Refractivity
133.5526
Polarizability
39.391407
Polar Surface Area
153.58
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.36
LOG S
-1.77
Solubility (Water)
1.12e+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
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Molecule Details
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References
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Bioactivity
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