Molecule

ID:31283

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₄S
Molecular Mass
242.29146
Exact Mass
242.06127993
Charge
0
InChI
InChI=1S/C11H14O4S/c1-8-3-4-9(2)10(7-8)16(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKey
NFBMNBGCBPHLGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1cc(C)ccc1C
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7029073
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08841572
LogD (pH = 7.4)
-1.5967174
Log P
1.7075824
Molar Refractivity
60.845
Polarizability
24.081495
Polar Surface Area
71.44
Rotatable Bonds
4
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