Molecule

ID:83078

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃O₄S
Molecular Mass
322.13582
Exact Mass
320.94188875
Charge
0
InChI
InChI=1S/C8H8BrN3O4S/c9-7-5(11(13)14)6(12(15)16)8(17-7)10-3-4-1-2-4/h4,10H,1-3H2
InChIKey
PGYDZWNOMJUCGI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCC2CC2)sc(c1[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])NCC1CC1
Calculated Properties
JChem
Acid pKa
13.85639
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.637756
LogD (pH = 7.4)
3.6377559
Log P
3.637756
Molar Refractivity
65.8916
Polarizability
23.93931
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