Molecule

ID:69698

General Information
Structure
Molecular Formula
C₁₅H₁₂NNaO₃
Molecular Mass
277.25045
Exact Mass
277.07148753
Charge
0
InChI
InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1
InChIKey
MJAQSCHBMPGJES-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)Cc1cccc(c1N)C(=O)c1ccccc1.[Na+]
Isomeric Smiles
[Na+].C(=O)(Cc1c(c(ccc1)C(=O)c1ccccc1)N)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.30
LogD (pH = 5.5)
1.32
Log P
2.89
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.95
Polar Surface Area
83.22
Polarizability
25.70
Molar Refractivity
83.48
LOG S
-3.23
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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