Molecule

ID:52503

General Information
Structure
Molecular Formula
C₈H₆N₂O₂S
Molecular Mass
194.21044
Exact Mass
194.01499844
Charge
0
InChI
InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)8(4-6)10(11)12/h2-4H,1H3
InChIKey
CUQUTWSUXWDJKF-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
c1(c(cc(cc1)C)[N+](=O)[O-])N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4484766
LogD (pH = 7.4)
3.4484766
Log P
3.4484766
Molar Refractivity
55.4868
Polarizability
19.657032
Polar Surface Area
58.18
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