Molecule

ID:87885

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂
Molecular Mass
237.09586
Exact Mass
235.9949103
Charge
0
InChI
InChI=1S/C10H9BrN2/c1-6-4-7-5-8(11)2-3-9(7)13-10(6)12/h2-5H,1H3,(H2,12,13)
InChIKey
DUFGQFDKOSMTAO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(n2)N)C
Isomeric Smiles
n1c(c(cc2cc(ccc12)Br)C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8184855
LogD (pH = 7.4)
3.1714714
Log P
3.178606
Molar Refractivity
57.6572
Polarizability
22.517963
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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