Molecule

ID:130891

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆NNa₂O₅P
Molecular Mass
451.319441
Exact Mass
451.05614781
Charge
0
InChI
InChI=1S/C22H18NO5P.2Na/c1-14-6-2-5-9-20(14)23-22(24)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)28-29(25,26)27;;/h2-13H,1H3,(H,23,24)(H2,25,26,27);;/q;2*+1/p-2
InChIKey
VWSQOOQCTMSZBI-UHFFFAOYSA-L
Canonic Smiles
O=C(c1cc2cc3ccccc3cc2cc1OP(=O)([O-])[O-])Nc1ccccc1C.[Na+].[Na+]
Isomeric Smiles
Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7435884
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2156363
LogD (pH = 7.4)
1.464464
Log P
4.6000752
Molar Refractivity
110.1435
Polarizability
44.31659
Polar Surface Area
101.52
Rotatable Bonds
4
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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