Molecule

ID:116888

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₃P+
Molecular Mass
428.439481
Exact Mass
428.14155523
Charge
1
InChI
InChI=1S/C26H23NO3P/c1-30-26-18-17-21(19-25(26)27(28)29)20-31(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,20H2,1H3/q+1
InChIKey
ILRGHSDEFNGNFX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
15.115462
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.134577
LogD (pH = 7.4)
6.134577
Log P
6.134577
Molar Refractivity
125.6217
Polarizability
48.288445
Polar Surface Area
55.05
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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