Molecule

ID:130862

General Information
Structure
Molecular Formula
C₁₉H₁₆NNa₂O₅P
Molecular Mass
415.287341
Exact Mass
415.05614781
Charge
0
InChI
InChI=1S/C19H18NO5P.2Na/c1-12-7-8-17(13(2)9-12)20-19(21)16-10-14-5-3-4-6-15(14)11-18(16)25-26(22,23)24;;/h3-11H,1-2H3,(H,20,21)(H2,22,23,24);;/q;2*+1/p-2
InChIKey
IHRJBGLDOBEMPR-UHFFFAOYSA-L
Canonic Smiles
Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7435989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7395818
LogD (pH = 7.4)
0.98842096
Log P
4.1240196
Molar Refractivity
98.7345
Polarizability
38.582943
Polar Surface Area
101.52
Rotatable Bonds
4
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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