Molecule

ID:27706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S₂
Molecular Mass
298.38116
Exact Mass
298.04458432
Charge
0
InChI
InChI=1S/C12H14N2O3S2/c15-19(16,14-8-11-2-1-7-17-11)12-5-3-10(4-6-12)13-9-18/h3-6,11,14H,1-2,7-8H2
InChIKey
CGCDDAVLIRTESD-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)S(=O)(=O)NCC1CCCO1
Isomeric Smiles
S(=O)(=O)(NCC1OCCC1)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
10.039203
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2433553
LogD (pH = 7.4)
2.242485
Log P
2.243367
Molar Refractivity
78.4302
Polarizability
30.487179
Polar Surface Area
67.76
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