Molecule

ID:44990

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrClN₃
Molecular Mass
260.51828
Exact Mass
258.95118692
Charge
0
InChI
InChI=1S/C8H7BrClN3/c1-13-7(2-10)12-6-4-11-3-5(9)8(6)13/h3-4H,2H2,1H3
InChIKey
MFEYYVPSWAZRET-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c(n1C)c(Br)cnc2
Isomeric Smiles
n1cc(c2c(c1)nc(n2C)CCl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6945543
LogD (pH = 7.4)
1.6946673
Log P
1.6946688
Molar Refractivity
54.525
Polarizability
22.034777
Polar Surface Area
30.71
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