Molecule

ID:27433

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₂S
Molecular Mass
273.3501
Exact Mass
273.08234973
Charge
0
InChI
InChI=1S/C15H15NO2S/c1-9-11(3)19-8-14(9)15(18)16-13-6-4-12(5-7-13)10(2)17/h4-8H,1-3H3,(H,16,18)
InChIKey
LQHYMMPBXDIYKP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1csc(c1C)C)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2ccc(C(=O)C)cc2)c(c(sc1)C)C
Calculated Properties
JChem
Acid pKa
10.972607
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.562501
LogD (pH = 7.4)
3.562392
Log P
3.5625024
Molar Refractivity
79.1976
Polarizability
28.858637
Polar Surface Area
46.17
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