Molecule

ID:125643

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₂O₄P
Molecular Mass
298.274721
Exact Mass
298.10824373
Charge
0
InChI
InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)
InChIKey
OIIPFLWAQQNCHA-UHFFFAOYSA-N
Canonic Smiles
C[N+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)[O-])(C)C
Isomeric Smiles
C[N+](C)(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)[O-]
Calculated Properties
JChem
Acid pKa
1.7630016
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8191577
LogD (pH = 7.4)
-1.5432962
Log P
-2.8177013
Molar Refractivity
88.0879
Polarizability
30.86154
Polar Surface Area
85.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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