Molecule

ID:124566

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O
Molecular Mass
204.02464
Exact Mass
202.96942383
Charge
0
InChI
InChI=1S/C5H6BrN3O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3H2,(H2,7,10)
InChIKey
QOTHDPSGRAJMJH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1cc(cn1)Br
Isomeric Smiles
n1(ncc(c1)Br)CC(=O)N
Calculated Properties
JChem
Acid pKa
14.128303
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.15912017
LogD (pH = 7.4)
-0.15910098
Log P
-0.1591008
Molar Refractivity
50.491
Polarizability
15.112828
Polar Surface Area
60.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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