Molecule

ID:101704

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃
Molecular Mass
238.08392
Exact Mass
236.99015927
Charge
0
InChI
InChI=1S/C9H8BrN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2
InChIKey
HCCGFLDVFPCSOV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1ncc(c1)Br
Isomeric Smiles
n1(ncc(c1)Br)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9433006
LogD (pH = 7.4)
1.9981445
Log P
1.998891
Molar Refractivity
56.7429
Polarizability
21.29655
Polar Surface Area
43.84
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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