Molecule

ID:41320

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₃S
Molecular Mass
253.3174
Exact Mass
253.07726435
Charge
0
InChI
InChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
LBYCEDORBHAITF-UHFFFAOYSA-N
Canonic Smiles
O=C(CSCC(=O)O)NCc1ccc(cc1)C
Isomeric Smiles
C(=O)(NCc1ccc(cc1)C)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
4.064454
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.23620069
LogD (pH = 7.4)
-1.9094359
Log P
1.2115062
Molar Refractivity
67.7288
Polarizability
26.105066
Polar Surface Area
66.4
Rotatable Bonds
6
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