Molecule

ID:66627

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrN₃O₃
Molecular Mass
296.07694
Exact Mass
294.95925307
Charge
0
InChI
InChI=1S/C10H6BrN3O3/c11-7-5-12-10(13-6-7)17-9-3-1-8(2-4-9)14(15)16/h1-6H
InChIKey
JNHTWWLXXMPNNQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ncc(cn1)Br)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9375453
LogD (pH = 7.4)
2.9375455
Log P
2.9375455
Molar Refractivity
62.8524
Polarizability
23.763939
Polar Surface Area
78.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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