Molecule

ID:84529

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O
Molecular Mass
204.02464
Exact Mass
202.96942383
Charge
0
InChI
InChI=1S/C5H6BrN3O/c1-10-8-3-5-4(6)2-7-9-5/h2-3H,1H3,(H,7,9)
InChIKey
SSHJCTXKCIXDLW-UHFFFAOYSA-N
Canonic Smiles
CO/N=C/c1n[nH]cc1Br
Isomeric Smiles
n1c(c(c[nH]1)Br)/C=N/OC
Calculated Properties
JChem
Acid pKa
13.0155945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8206407
LogD (pH = 7.4)
1.820667
Log P
1.8206683
Molar Refractivity
41.871
Polarizability
15.290938
Polar Surface Area
50.27
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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