Molecule

ID:38861

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₅S
Molecular Mass
369.47568
Exact Mass
369.16099397
Charge
0
InChI
InChI=1S/C18H27NO5S/c1-17(2,3)24-16(22)19-14(15(20)21)18(4,5)25-11-12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
NEUHEEDQLRFEIM-AWEZNQCLSA-N
Canonic Smiles
COc1ccc(cc1)CSC([C@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
Isomeric Smiles
[C@@H](C(SCc1ccc(cc1)OC)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8222976
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7768116
LogD (pH = 7.4)
0.20547363
Log P
3.4574745
Molar Refractivity
97.874
Polarizability
38.609093
Polar Surface Area
84.86
Rotatable Bonds
9
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