Molecule

ID:113121

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂OS
Molecular Mass
204.24832
Exact Mass
204.03573389
Charge
0
InChI
InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKey
XEKNACRTWJHOCE-UHFFFAOYSA-N
Canonic Smiles
O=c1cc([nH]c(=S)[nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(=S)[nH]c(cc1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.060181
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3313026
LogD (pH = 7.4)
1.2476727
Log P
1.3324832
Molar Refractivity
59.6433
Polarizability
22.580442
Polar Surface Area
41.13
Rotatable Bonds
1
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