Molecule

ID:25642

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂S
Molecular Mass
317.78998
Exact Mass
317.02772731
Charge
0
InChI
InChI=1S/C16H12ClNO2S/c1-2-9-3-4-12-10(7-9)11(16(19)20)8-13(18-12)14-5-6-15(17)21-14/h3-8H,2H2,1H3,(H,19,20)
InChIKey
VWXVIOMCROUJDP-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)O
Isomeric Smiles
c1(c2c(nc(c3sc(cc3)Cl)c1)ccc(c2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5700004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.402286
LogD (pH = 7.4)
1.9734063
Log P
5.326738
Molar Refractivity
82.4965
Polarizability
34.411366
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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