Molecule

ID:44105

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S₂
Molecular Mass
255.31336
Exact Mass
255.00238515
Charge
0
InChI
InChI=1S/C10H9NO3S2/c1-16(13,14)9-4-2-8(3-5-9)10(12)6-15-7-11/h2-5H,6H2,1H3
InChIKey
MPTQKIMSSOFYEQ-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)CSC#N)cc1)C
Calculated Properties
JChem
Acid pKa
12.948574
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.6539591
LogD (pH = 7.4)
0.6539579
Log P
0.6539591
Molar Refractivity
64.0511
Polarizability
24.88209
Polar Surface Area
75.0
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