Molecule

ID:70101

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁NO₂S
Molecular Mass
363.47264
Exact Mass
363.12929992
Charge
0
InChI
InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
InChIKey
DLMYFMLKORXJPO-FQEVSTJZSA-N
Canonic Smiles
N[C@H](C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
C(=O)([C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
2.3713112
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4407673
LogD (pH = 7.4)
2.433321
Log P
2.440736
Molar Refractivity
108.0724
Polarizability
42.008484
Polar Surface Area
63.32
Rotatable Bonds
7
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
References
Bioactivity
Navigation