Molecule

ID:16511

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-8(14)6-16-10-12-11-9(15-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
VKPCKQCSWWCRFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)oc(nn1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.002046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.048945278
LogD (pH = 7.4)
-1.6993229
Log P
1.4585724
Molar Refractivity
70.5496
Polarizability
23.042908
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