Molecule

ID:66980

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,1H3,(H,10,11)
InChIKey
XDJNHYAQZWCIAH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(C)n[nH]2
Isomeric Smiles
[nH]1nc(c2cc(ccc12)Br)C
Calculated Properties
JChem
Acid pKa
14.24746
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.196254
LogD (pH = 7.4)
2.1964283
Log P
2.1964304
Molar Refractivity
48.2874
Polarizability
19.111546
Polar Surface Area
28.68
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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