Molecule

ID:38894

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-/m1/s1
InChIKey
BPWOGMHQUYJONT-LJQANCHMSA-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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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