Molecule

ID:133024

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₂O₆P
Molecular Mass
304.236241
Exact Mass
304.0824229
Charge
0
InChI
InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3
InChIKey
NAIXASFEPQPICN-UHFFFAOYSA-N
Canonic Smiles
[O-]P(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC[N+](C)(C)C
Isomeric Smiles
C[N+](C)(C)CCOP(=O)([O-])Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
1.3335391
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.78635997
LogD (pH = 7.4)
-0.786331
Log P
-2.8099318
Molar Refractivity
83.5298
Polarizability
28.030464
Polar Surface Area
104.41
Rotatable Bonds
7
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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