Molecule

ID:118108

General Information
Structure
MolImage
Molecular Formula
C₅H₈BrN₃
Molecular Mass
190.04112
Exact Mass
188.99015927
Charge
0
InChI
InChI=1S/C5H8BrN3/c6-5-3-8-9(4-5)2-1-7/h3-4H,1-2,7H2
InChIKey
UGKQCCBPFFPSHB-UHFFFAOYSA-N
Canonic Smiles
NCCn1cc(cn1)Br
Isomeric Smiles
n1n(cc(c1)Br)CCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6272795
LogD (pH = 7.4)
-1.8010179
Log P
0.37287468
Molar Refractivity
50.534
Polarizability
15.179235
Polar Surface Area
43.84
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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