Molecule

ID:111100

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₇
Molecular Mass
380.39236
Exact Mass
380.15835112
Charge
0
InChI
InChI=1S/C17H21NO4.CH3NO3/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;1-5-2(3)4/h2-6,11-16,19H,7-9H2,1H3;1H3
InChIKey
SDHOXZGOZSBOPS-UHFFFAOYSA-N
Canonic Smiles
OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C.CO[N+](=O)[O-]
Isomeric Smiles
CO[N+](=O)[O-].CN1C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.14574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.56972116
LogD (pH = 7.4)
0.7621961
Log P
0.8949523
Molar Refractivity
79.7213
Polarizability
32.014694
Polar Surface Area
62.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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