Molecule

ID:36923

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁ClN₂O₃S
Molecular Mass
334.77744
Exact Mass
334.0178909
Charge
0
InChI
InChI=1S/C15H11ClN2O3S/c1-21-15(20)13-11(9-2-4-10(16)5-3-9)8-22-14(13)18-12(19)6-7-17/h2-5,8H,6H2,1H3,(H,18,19)
InChIKey
LSKOTDRVGQOQNN-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1scc(c1C(=O)OC)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(NC(=O)CC#N)scc1c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.927346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.012303
LogD (pH = 7.4)
4.011095
Log P
4.0123186
Molar Refractivity
84.4764
Polarizability
32.84939
Polar Surface Area
79.19
Rotatable Bonds
5
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