Molecule

ID:101297

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂
Molecular Mass
251.12244
Exact Mass
250.01056036
Charge
0
InChI
InChI=1S/C11H11BrN2/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
GNXWITGSOFQXDG-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)c1ccccc1
Isomeric Smiles
n1(nc(c(c1C)Br)C)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1584122
LogD (pH = 7.4)
3.158744
Log P
3.1587484
Molar Refractivity
61.7837
Polarizability
23.641525
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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