Molecule
ID:80791
General Information
Molecular Formula
C₂₆H₂₃N₂O₄P
Molecular Mass
458.445581
Exact Mass
458.13954386
Charge
0
InChI
InChI=1S/C26H23N2O4P/c1-32-23-18-12-20(13-19-23)26(27-21-14-16-22(17-15-21)28(29)30)33(31,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,26-27H,1H3
InChIKey
GYEVGYLPXZWGGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.811026
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
6.3495
LogD (pH = 7.4)
6.3494983
Log P
6.3495
Molar Refractivity
130.8025
Polarizability
49.87207
Polar Surface Area
84.15
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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