Molecule

ID:44293

General Information
Structure
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
InChIKey
DNOVVJFVCQZBBL-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccc(cc1)C
Isomeric Smiles
C(#N)SCC(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.556522
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.327072
LogD (pH = 7.4)
2.3270717
Log P
2.327072
Molar Refractivity
55.0887
Polarizability
20.614523
Polar Surface Area
40.86
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