Molecule

ID:103571

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀N₄O₁₂
Molecular Mass
494.4504
Exact Mass
494.18602242
Charge
0
InChI
InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
RAEOEMDZDMCHJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
0.86717564
H Acceptors
16
H Donor
6
LogD (pH = 5.5)
-14.069578
LogD (pH = 7.4)
-21.567343
Log P
-7.688529
Molar Refractivity
110.553
Polarizability
43.6201
Polar Surface Area
236.76
Rotatable Bonds
21
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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