Molecule

ID:17306

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃S
Molecular Mass
224.23642
Exact Mass
224.02556313
Charge
0
InChI
InChI=1S/C9H8N2O3S/c12-8(13)4-3-7-10-9(11-14-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,12,13)
InChIKey
KXJGVLSBXNIPCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1cccs1
Isomeric Smiles
c1(c2cccs2)nc(on1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.05855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.34054288
LogD (pH = 7.4)
-1.3533307
Log P
1.7943637
Molar Refractivity
64.3091
Polarizability
20.554203
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