Molecule

ID:66890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrN₃
Molecular Mass
274.11602
Exact Mass
272.99015927
Charge
0
InChI
InChI=1S/C12H8BrN3/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7H,(H,15,16)
InChIKey
DZMIYOZJDXXAIV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc2c([nH]1)ccnc2
Isomeric Smiles
c1c2c(ccn1)[nH]c(n2)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
10.293563
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.834637
LogD (pH = 7.4)
2.834859
Log P
2.8353543
Molar Refractivity
75.536
Polarizability
26.682
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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