Molecule

ID:37352

General Information
Structure
Molecular Formula
C₁₁H₉NO₂S₂
Molecular Mass
251.32466
Exact Mass
251.00747053
Charge
0
InChI
InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
InChIKey
ZXBRDIMYFRPBGK-RMKNXTFCSA-N
Canonic Smiles
COc1cccc(c1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(ccc2)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.883944
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4358497
LogD (pH = 7.4)
1.5706625
Log P
2.573303
Molar Refractivity
69.1329
Polarizability
26.30653
Polar Surface Area
38.66
Rotatable Bonds
2
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