Molecule

ID:54497

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-1-4-2-9-10-6(4)8-3-5/h1-3H,(H,8,9,10)
InChIKey
BASYLPMLKGQZOG-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cn[nH]2
Isomeric Smiles
c1(cnc2c(c1)cn[nH]2)Br
Calculated Properties
JChem
Acid pKa
10.679737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2148241
LogD (pH = 7.4)
1.2146271
Log P
1.21485
Molar Refractivity
41.4916
Polarizability
15.943963
Polar Surface Area
41.57
Rotatable Bonds
0
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