Molecule

ID:116027

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O
Molecular Mass
240.05674
Exact Mass
238.96942383
Charge
0
InChI
InChI=1S/C8H6BrN3O/c1-5-11-8(13-12-5)6-2-7(9)4-10-3-6/h2-4H,1H3
InChIKey
HJKGVCYLZLWOGD-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)c1onc(n1)C
Isomeric Smiles
n1c(c2cc(Br)cnc2)onc1C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8948612
LogD (pH = 7.4)
1.8949566
Log P
1.8949579
Molar Refractivity
61.866
Polarizability
19.506083
Polar Surface Area
51.81
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
暂无数据
点击上传数据
References
Bioactivity
Navigation