Molecule

ID:77468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂
Molecular Mass
251.12244
Exact Mass
250.01056036
Charge
0
InChI
InChI=1S/C11H11BrN2/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,1-2H3
InChIKey
ATCMNDCOEJOOSF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
n1c(cc(n1c1ccc(cc1)Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.157434
LogD (pH = 7.4)
3.158732
Log P
3.1587484
Molar Refractivity
61.7837
Polarizability
23.630196
Polar Surface Area
17.82
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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