Molecule

ID:83200

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃
Molecular Mass
226.07322
Exact Mass
224.99015927
Charge
0
InChI
InChI=1S/C8H8BrN3/c1-5-3-6(2)12-7(9)4-10-8(12)11-5/h3-4H,1-2H3
InChIKey
KTHMAZMJLBMJCA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)ncc2Br
Isomeric Smiles
n1c(cc(n2c1ncc2Br)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6068382
LogD (pH = 7.4)
0.60732824
Log P
0.6073345
Molar Refractivity
51.9356
Polarizability
18.84942
Polar Surface Area
30.19
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
暂无数据
点击上传数据
References
Bioactivity
Navigation