Molecule

ID:117560

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN₃
Molecular Mass
214.06252
Exact Mass
212.99015927
Charge
0
InChI
InChI=1S/C7H8BrN3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4H,(H4,9,10,11)
InChIKey
GXARZGKLZBBOQT-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccccc1Br
Isomeric Smiles
C(=N)(Nc1c(Br)cccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.6959283
LogD (pH = 7.4)
-0.48242193
Log P
1.7159915
Molar Refractivity
59.8146
Polarizability
18.006527
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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