Molecule

ID:122961

General Information
Structure
MolImage
Molecular Formula
C₃H₂BrN₃O₂
Molecular Mass
191.97088
Exact Mass
190.93303832
Charge
0
InChI
InChI=1S/C3H2BrN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
InChIKey
KSEFBYAEHWXHLM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Br)nc[nH]1
Isomeric Smiles
c1([N+](=O)[O-])c(nc[nH]1)Br
Calculated Properties
JChem
Acid pKa
8.739341
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8581009
LogD (pH = 7.4)
0.84090644
Log P
0.85832566
Molar Refractivity
33.0516
Polarizability
12.41773
Polar Surface Area
71.82
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