Molecule

ID:59413

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-2-7-11-6-3-5(9)4-10-8(6)12-7/h3-4H,2H2,1H3,(H,10,11,12)
InChIKey
MHFIFOOCPJDOOQ-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c([nH]1)ncc(c2)Br
Isomeric Smiles
[nH]1c2c(nc1CC)cc(cn2)Br
Calculated Properties
JChem
Acid pKa
12.117845
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0003192
LogD (pH = 7.4)
2.0016227
Log P
2.0016468
Molar Refractivity
49.4546
Polarizability
19.499434
Polar Surface Area
41.57
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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