Molecule

ID:43269

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-4-5-3-10-11-8(5)6(9)2-7(4)12(13)14/h2-3H,1H3,(H,10,11)
InChIKey
BTXHZXXRESXPMC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c2c(c1C)cn[nH]2
Isomeric Smiles
c1(cc(c2c(c1C)cn[nH]2)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.177979
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5184524
LogD (pH = 7.4)
2.5184586
Log P
2.518466
Molar Refractivity
56.0618
Polarizability
21.166996
Polar Surface Area
74.5
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