Molecule

ID:40945

General Information
Structure
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey
RKWRDXQHQYRFCX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1noc(c1)N
Isomeric Smiles
c1c(noc1N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
15.772372
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3998857
LogD (pH = 7.4)
2.3999834
Log P
2.3999846
Molar Refractivity
53.8407
Polarizability
21.152933
Polar Surface Area
52.05
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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