Molecule

ID:117609

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃
Molecular Mass
228.0891
Exact Mass
227.00580934
Charge
0
InChI
InChI=1S/C8H10BrN3/c1-5-2-3-6(9)4-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
InChIKey
RGNCEPOKMMWWKC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(=N)N)Br
Isomeric Smiles
C(=N)(Nc1cc(ccc1C)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.18397301
LogD (pH = 7.4)
-0.046324637
Log P
2.2294128
Molar Refractivity
64.8558
Polarizability
19.743645
Polar Surface Area
61.9
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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