Molecule

ID:70690

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
InChIKey
SJCNMXPRXAGVMK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)n(C)nc2N
Isomeric Smiles
n1(nc(c2ccc(cc12)Br)N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9534363
LogD (pH = 7.4)
1.9542575
Log P
1.954268
Molar Refractivity
63.9258
Polarizability
20.26881
Polar Surface Area
43.84
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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