Molecule

ID:83079

General Information
Structure
Molecular Formula
C₉H₆BrN₃O₄S₂
Molecular Mass
364.19564
Exact Mass
362.89830969
Charge
0
InChI
InChI=1S/C9H6BrN3O4S2/c10-8-6(12(14)15)7(13(16)17)9(19-8)11-4-5-2-1-3-18-5/h1-3,11H,4H2
InChIKey
UNTNZFAAALFRJE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCc2cccs2)sc(c1[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCc1cccs1
Calculated Properties
JChem
Acid pKa
12.4690485
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.494533
LogD (pH = 7.4)
4.4945297
Log P
4.4945335
Molar Refractivity
75.4521
Polarizability
27.39898
Polar Surface Area
103.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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