Molecule

ID:57699

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂S
Molecular Mass
238.30606
Exact Mass
238.0775987
Charge
0
InChI
InChI=1S/C11H14N2O2S/c1-6-7(5-12)9(13)16-8(6)10(14)15-11(2,3)4/h13H2,1-4H3
InChIKey
MEZVASFJFSHRPI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)sc(c1C)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)OC(C)(C)C)N)C#N
Calculated Properties
JChem
Acid pKa
17.342007
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6501515
LogD (pH = 7.4)
2.6501515
Log P
2.6501515
Molar Refractivity
63.4019
Polarizability
23.727371
Polar Surface Area
76.11
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