Molecule

ID:110604

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₆
Molecular Mass
366.40884
Exact Mass
366.17908656
Charge
0
InChI
InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1
InChIKey
NEDVJZNVOSNSHF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)[O-].OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C
Isomeric Smiles
C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.[O-][N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.14574
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5910957
LogD (pH = 7.4)
-2.5910954
Log P
-2.5910957
Molar Refractivity
96.73
Polarizability
33.813774
Polar Surface Area
46.53
Rotatable Bonds
5
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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