Molecule

ID:75573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂
Molecular Mass
263.13314
Exact Mass
262.01056036
Charge
0
InChI
InChI=1S/C12H11BrN2/c1-8-3-4-9(2)10(5-8)12-11(13)6-14-7-15-12/h3-7H,1-2H3
InChIKey
CMNDRTQHXUJLHE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1ncncc1Br)C
Isomeric Smiles
n1cncc(c1c1cc(ccc1C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8783662
LogD (pH = 7.4)
3.878406
Log P
3.8784065
Molar Refractivity
65.1917
Polarizability
25.695393
Polar Surface Area
25.78
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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