Molecule

ID:35296

General Information
Structure
Molecular Formula
C₇H₆N₄O₂S
Molecular Mass
210.21314
Exact Mass
210.02114645
Charge
0
InChI
InChI=1S/C7H6N4O2S/c12-7(13)3-14-6-2-1-5-9-8-4-11(5)10-6/h1-2,4H,3H2,(H,12,13)
InChIKey
LGIFSYZPQLJHEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc2n(n1)cnn2
Isomeric Smiles
n12c(nnc2)ccc(n1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0822475
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3251565
LogD (pH = 7.4)
-3.3850794
Log P
-0.08950644
Molar Refractivity
63.2944
Polarizability
18.911362
Polar Surface Area
80.38
Rotatable Bonds
3
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