Molecule

ID:66923

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
InChIKey
MNYWPPKPTICBPZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(=O)[nH]c(n2)C
Isomeric Smiles
n1c([nH]c(=O)c2cc(ccc12)Br)C
Calculated Properties
JChem
Acid pKa
9.940014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5374495
LogD (pH = 7.4)
1.5413165
Log P
1.5421932
Molar Refractivity
55.0127
Polarizability
19.711716
Polar Surface Area
41.46
Rotatable Bonds
0
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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