Molecule

ID:75547

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₄O₂
Molecular Mass
269.0549
Exact Mass
267.95958742
Charge
0
InChI
InChI=1S/C8H5BrN4O2/c9-6-4-7(13(14)15)8(10-5-6)12-3-1-2-11-12/h1-5H
InChIKey
KCPFCBVFDMEAHH-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)[N+](=O)[O-])n1cccn1
Isomeric Smiles
n1cccn1c1ncc(cc1[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1445525
LogD (pH = 7.4)
2.1445858
Log P
2.1445863
Molar Refractivity
56.5196
Polarizability
20.798319
Polar Surface Area
73.85
Rotatable Bonds
2
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