Molecule

ID:54807

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆CaN₂O₁₀
Molecular Mass
504.58524
Exact Mass
504.19958634
Charge
0
InChI
InChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1
InChIKey
OVXZVDMCQPLHIY-QXGOIDDHSA-L
Canonic Smiles
OCC([C@H](C(=O)NCCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCCC(=O)[O-])O)(C)C.[Ca+2]
Isomeric Smiles
C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].C(=O)([C@@H](C(CO)(C)C)O)NCCCC(=O)[O-].[Ca+2]
Calculated Properties
JChem
Acid pKa
4.374686
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.2217011
LogD (pH = 7.4)
-3.974103
Log P
-1.0667139
Molar Refractivity
67.1032
Polarizability
22.137447
Polar Surface Area
109.69
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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