Molecule

ID:52504

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂S
Molecular Mass
196.22632
Exact Mass
196.03064851
Charge
0
InChI
InChI=1S/C8H8N2O2S/c1-5-2-3-6(8(9)13)4-7(5)10(11)12/h2-4H,1H3,(H2,9,13)
InChIKey
PGQMEJDSPAENNP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C)C(=S)N
Isomeric Smiles
C(=S)(c1cc(c(cc1)C)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
11.796412
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1671615
LogD (pH = 7.4)
2.1671767
Log P
2.1671612
Molar Refractivity
55.4932
Polarizability
20.16076
Polar Surface Area
71.84
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