Molecule

ID:38902

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄S
Molecular Mass
385.47662
Exact Mass
385.13477922
Charge
0
InChI
InChI=1S/C21H23NO4S/c1-2-27-12-11-19(20(23)24)22-21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,2,11-13H2,1H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKey
BPWOGMHQUYJONT-IBGZPJMESA-N
Canonic Smiles
CCSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CCSCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8652053
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3105266
LogD (pH = 7.4)
0.7185556
Log P
3.9497755
Molar Refractivity
106.4636
Polarizability
42.581165
Polar Surface Area
75.63
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