Molecule

ID:59692

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S₂
Molecular Mass
225.28738
Exact Mass
224.99182047
Charge
0
InChI
InChI=1S/C9H7NO2S2/c11-8(12)4-6-5-14-9(10-6)7-2-1-3-13-7/h1-3,5H,4H2,(H,11,12)
InChIKey
PSWAJRIIRPRMQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1cccs1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)c1sccc1
Calculated Properties
JChem
Acid pKa
4.1774273
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1133242
LogD (pH = 7.4)
-0.59393054
Log P
2.4575555
Molar Refractivity
64.1935
Polarizability
21.318363
Polar Surface Area
50.19
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