Molecule

ID:114019

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂
Molecular Mass
227.10104
Exact Mass
226.01056036
Charge
0
InChI
InChI=1S/C9H11BrN2/c1-6-2-7-3-8(10)5-12-9(7)11-4-6/h3,5-6H,2,4H2,1H3,(H,11,12)
InChIKey
WFNARPRWIPKUJB-UHFFFAOYSA-N
Canonic Smiles
CC1Cc2cc(Br)cnc2NC1
Isomeric Smiles
c12NCC(Cc2cc(cn1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2597244
LogD (pH = 7.4)
2.43812
Log P
2.4409916
Molar Refractivity
54.4134
Polarizability
19.928946
Polar Surface Area
24.92
Rotatable Bonds
0
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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