Molecule

ID:132011

General Information
Structure
Molecular Formula
C₁₂H₂₀N₂O₈
Molecular Mass
320.2958
Exact Mass
320.12196561
Charge
0
InChI
InChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
IZQWNOQOAFSHOK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(CCC(=O)O)CCN(CC(=O)O)CCC(=O)O
Isomeric Smiles
C(CN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
0.8145847
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-9.5122175
LogD (pH = 7.4)
-13.526685
Log P
-5.9962015
Molar Refractivity
71.7444
Polarizability
28.295616
Polar Surface Area
155.68
Rotatable Bonds
13
Lipinski's Rule of Five
true
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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