Molecule

ID:101079

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O
Molecular Mass
253.09526
Exact Mass
251.98982492
Charge
0
InChI
InChI=1S/C10H9BrN2O/c1-13-8-5-3-2-4-7(8)12-10(13)9(14)6-11/h2-5H,6H2,1H3
InChIKey
KHFRWYRANOMZCP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.696655
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.140029
LogD (pH = 7.4)
2.1411967
Log P
2.1412115
Molar Refractivity
57.4819
Polarizability
22.807312
Polar Surface Area
34.89
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
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Molecule Details
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References
Bioactivity
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