Molecule

ID:130842

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂NNa₂O₅P
Molecular Mass
387.234181
Exact Mass
387.02484768
Charge
0
InChI
InChI=1S/C17H14NO5P.2Na/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22;;/h1-11H,(H,18,19)(H2,20,21,22);;/q;2*+1/p-2
InChIKey
APGJTCWWLWOMQM-UHFFFAOYSA-L
Canonic Smiles
O=C(c1cc2ccccc2cc1OP(=O)([O-])[O-])Nc1ccccc1.[Na+].[Na+]
Isomeric Smiles
c1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)([O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7435992
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7127389
LogD (pH = 7.4)
-0.038433865
Log P
3.097177
Molar Refractivity
88.6521
Polarizability
35.05847
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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