Molecule

ID:26672

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c1-15-11(14)9-8(6-16-10(9)12)7-2-4-13-5-3-7/h2-6H,12H2,1H3
InChIKey
VKXUCDRKQIJIRQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)scc1c1ccncc1
Isomeric Smiles
c1(c(csc1N)c1ccncc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.593227
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.139394
LogD (pH = 7.4)
2.1733332
Log P
2.1737876
Molar Refractivity
62.0287
Polarizability
24.601347
Polar Surface Area
65.21
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