Molecule

ID:66592

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃O
Molecular Mass
204.02464
Exact Mass
202.96942383
Charge
0
InChI
InChI=1S/C5H6BrN3O/c1-10-5-4(7)8-2-3(6)9-5/h2H,1H3,(H2,7,8)
InChIKey
QDFJJHGAODFQMN-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Br)cnc1N
Isomeric Smiles
Nc1c(nc(cn1)Br)OC
Calculated Properties
JChem
Acid pKa
17.472721
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7144818
LogD (pH = 7.4)
0.7144933
Log P
0.71449345
Molar Refractivity
41.9998
Polarizability
15.308935
Polar Surface Area
61.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation