Molecule

ID:15034

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂
Molecular Mass
223.06928
Exact Mass
221.97926023
Charge
0
InChI
InChI=1S/C9H7BrN2/c10-9-3-1-2-7(4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
InChIKey
NWJALWCDYPLISV-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1c[nH]nc1
Isomeric Smiles
c1(cn[nH]c1)c1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
14.563338
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.693325
LogD (pH = 7.4)
2.6934068
Log P
2.6934078
Molar Refractivity
52.5044
Polarizability
20.770277
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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