Molecule

ID:75540

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂
Molecular Mass
263.13314
Exact Mass
262.01056036
Charge
0
InChI
InChI=1S/C12H11BrN2/c1-8-3-4-10(9(2)5-8)12-11(13)6-14-7-15-12/h3-7H,1-2H3
InChIKey
LRFKWDZZXGCVPK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)c1ncncc1Br
Isomeric Smiles
n1cnc(c(c1)Br)c1c(cc(cc1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8783596
LogD (pH = 7.4)
3.878406
Log P
3.8784065
Molar Refractivity
65.1917
Polarizability
25.69469
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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