Molecule

ID:43977

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O
Molecular Mass
199.00482
Exact Mass
197.94287473
Charge
0
InChI
InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
InChIKey
SWTLLSLCDHXNIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)cnc1O
Isomeric Smiles
c1(cnc(c(c1)C#N)O)Br
Calculated Properties
JChem
Acid pKa
9.515747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6712731
LogD (pH = 7.4)
1.668048
Log P
1.6713144
Molar Refractivity
39.5399
Polarizability
14.876631
Polar Surface Area
56.91
Rotatable Bonds
0
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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