Molecule

ID:66709

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c1-11-6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey
IAGNLKODEFUQDV-UHFFFAOYSA-N
Canonic Smiles
CSc1nccc(n1)C(=O)O
Isomeric Smiles
c1(nc(ccn1)C(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.4886403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.61232203
LogD (pH = 7.4)
-1.9815434
Log P
1.4001719
Molar Refractivity
42.3114
Polarizability
15.86772
Polar Surface Area
63.08
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