Molecule

ID:76760

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrNNaO₃
Molecular Mass
280.05055
Exact Mass
278.95069937
Charge
0
InChI
InChI=1S/C9H8BrNO3.Na/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14;/h2-3H,11H2,1H3,(H,13,14);/q;+1/p-1
InChIKey
SVCYYAQFXNQGIJ-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(=O)c1c(N)ccc(c1Br)C.[Na+]
Isomeric Smiles
[O-]C(=O)C(=O)c1c(ccc(c1Br)C)N.[Na+]
Calculated Properties
JChem
Acid pKa
1.1573874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6065895
LogD (pH = 7.4)
-0.92957145
Log P
1.9716008
Molar Refractivity
66.4572
Polarizability
20.38609
Polar Surface Area
83.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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