Molecule

ID:59651

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H,14,15)
InChIKey
WFBWIROXKGGXAW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0759606
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.02323776
LogD (pH = 7.4)
-1.0449756
Log P
2.42053
Molar Refractivity
74.463
Polarizability
25.034544
Polar Surface Area
59.42
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