Molecule

ID:118674

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S₂
Molecular Mass
242.27484
Exact Mass
241.98198406
Charge
0
InChI
InChI=1S/C8H6N2O3S2/c11-6(12)4-15-8-10-9-7(13-8)5-2-1-3-14-5/h1-3H,4H2,(H,11,12)
InChIKey
DDAZVWRCOLWHLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)c1cccs1
Isomeric Smiles
c1(oc(nn1)SCC(=O)O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.6545782
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.60695976
LogD (pH = 7.4)
-2.0874856
Log P
1.2357204
Molar Refractivity
67.4395
Polarizability
21.82456
Polar Surface Area
76.22
Rotatable Bonds
4
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