Molecule
ID:87872
General Information
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-6-1-2-8-7(5-6)9(13-11)3-4-12-8/h1-5H,11H2,(H,12,13)
InChIKey
QZIBIBHUPQKLPS-UHFFFAOYSA-N
Canonic Smiles
NNc1ccnc2c1cc(Br)cc2
Isomeric Smiles
n1ccc(c2cc(ccc12)Br)NN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8506609
LogD (pH = 7.4)
2.2840128
Log P
2.2912958
Molar Refractivity
57.3088
Polarizability
22.191895
Polar Surface Area
50.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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