Molecule

ID:71986

General Information
Structure
MolImage
Molecular Formula
C₅H₈BrN₃
Molecular Mass
190.04112
Exact Mass
188.99015927
Charge
0
InChI
InChI=1S/C5H8BrN3/c1-4(2)9-5(6)7-3-8-9/h3-4H,1-2H3
InChIKey
HEYZCRUOGYRTFE-UHFFFAOYSA-N
Canonic Smiles
CC(n1ncnc1Br)C
Isomeric Smiles
n1(c(ncn1)Br)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5520349
LogD (pH = 7.4)
1.5520363
Log P
1.5520363
Molar Refractivity
50.9277
Polarizability
14.771634
Polar Surface Area
30.71
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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