Molecule

ID:127187

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈N₄O₈
Molecular Mass
404.41552
Exact Mass
404.19071388
Charge
0
InChI
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Isomeric Smiles
O=C(O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-13.84
LogD (pH = 5.5)
-9.89
Log P
-7.32
Rotatable Bonds
8
H Donor
4
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
-2.78
Polar Surface Area
162.16
Polarizability
39.03
Molar Refractivity
96.41
LOG S
2.25
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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