Molecule

ID:75997

General Information
Structure
MolImage
Molecular Formula
C₅H₈BrN₃
Molecular Mass
190.04112
Exact Mass
188.99015927
Charge
0
InChI
InChI=1S/C5H8BrN3/c1-9-3-4(6)5(2-7)8-9/h3H,2,7H2,1H3
InChIKey
MQRWZRWVHPJPON-UHFFFAOYSA-N
Canonic Smiles
NCc1nn(cc1Br)C
Isomeric Smiles
n1c(c(cn1C)Br)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1493714
LogD (pH = 7.4)
-0.47332913
Log P
0.37709883
Molar Refractivity
50.5354
Polarizability
15.177368
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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