Molecule

ID:114711

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN₃
Molecular Mass
240.0998
Exact Mass
239.00580934
Charge
0
InChI
InChI=1S/C9H10BrN3/c10-7-1-2-9-12-8(3-4-11)6-13(9)5-7/h1-2,5-6H,3-4,11H2
InChIKey
HBOBAWMJIHVRRM-UHFFFAOYSA-N
Canonic Smiles
NCCc1cn2c(n1)ccc(c2)Br
Isomeric Smiles
n12c(nc(c1)CCN)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5088263
LogD (pH = 7.4)
-1.156922
Log P
0.9725551
Molar Refractivity
56.2098
Polarizability
21.205992
Polar Surface Area
43.32
Rotatable Bonds
2
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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