Molecule

ID:88186

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-3-8(10)7-5-11-12(2)9(7)4-6/h3-5H,1-2H3
InChIKey
IRRYVOVYPSBYMW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c2c(c1)n(C)nc2
Isomeric Smiles
n1(c2cc(cc(c2cn1)Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7021468
LogD (pH = 7.4)
2.7021577
Log P
2.7021577
Molar Refractivity
63.9531
Polarizability
20.867537
Polar Surface Area
17.82
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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