Molecule

ID:66617

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O
Molecular Mass
204.02464
Exact Mass
202.96942383
Charge
0
InChI
InChI=1S/C5H6BrN3O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3,(H2,7,8,9)
InChIKey
YGRROWNSCFWHHN-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)ncc1Br
Isomeric Smiles
c1(nc(c(cn1)Br)OC)N
Calculated Properties
JChem
Acid pKa
16.010973
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.089908
LogD (pH = 7.4)
1.1049391
Log P
1.1051344
Molar Refractivity
41.7682
Polarizability
15.267807
Polar Surface Area
61.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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