Molecule

ID:38892

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅S
Molecular Mass
387.44944
Exact Mass
387.11404378
Charge
0
InChI
InChI=1S/C20H21NO5S/c22-9-10-27-12-18(19(23)24)21-20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,22H,9-12H2,(H,21,25)(H,23,24)/t18-/m0/s1
InChIKey
VDIVFUTVJUGBOW-SFHVURJKSA-N
Canonic Smiles
OCCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
OCCSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7099023
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.74185073
LogD (pH = 7.4)
-0.77036613
Log P
2.5310907
Molar Refractivity
103.4499
Polarizability
41.363457
Polar Surface Area
95.86
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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