Molecule

ID:79042

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-4-5(2)8(10)7(11(12)13)3-6(4)9/h3H,10H2,1-2H3
InChIKey
XRYVCCUUPIZPMI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(c(c1N)C)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1)Br)C)C)N)[O-]
Calculated Properties
JChem
Acid pKa
15.113053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.529898
LogD (pH = 7.4)
3.5298994
Log P
3.5298994
Molar Refractivity
54.7841
Polarizability
19.823477
Polar Surface Area
69.16
Rotatable Bonds
1
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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