Molecule

ID:131770

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₇
Molecular Mass
380.39236
Exact Mass
380.15835112
Charge
0
InChI
InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14?,15?,16?,17?;/m1./s1
InChIKey
BSQIVYOSLFLSGE-UXXRHRDBSA-N
Canonic Smiles
[O-][N+](=O)[O-].OC[C@H](c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)C)O3
Isomeric Smiles
C[N+]1(C2CC(CC1C1C2O1)OC(=O)[C@H](CO)c1ccccc1)C.[N+](=O)([O-])[O-]
Calculated Properties
JChem
Acid pKa
15.14574
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2673843
LogD (pH = 7.4)
-3.2673843
Log P
-3.2673843
Molar Refractivity
95.6349
Polarizability
33.79425
Polar Surface Area
59.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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