Molecule

ID:26444

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₃S
Molecular Mass
305.39196
Exact Mass
305.10856447
Charge
0
InChI
InChI=1S/C16H19NO3S/c1-4-19-12-7-5-11(6-8-12)13-9-21-15(17)14(13)16(18)20-10(2)3/h5-10H,4,17H2,1-3H3
InChIKey
IGORWRQZCBMTKC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1csc(c1C(=O)OC(C)C)N
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
17.596556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.36398
LogD (pH = 7.4)
4.36398
Log P
4.36398
Molar Refractivity
84.5648
Polarizability
33.53318
Polar Surface Area
61.55
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