Molecule

ID:38917

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄S
Molecular Mass
371.45004
Exact Mass
371.11912916
Charge
0
InChI
InChI=1S/C20H21NO4S/c1-2-26-12-18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
OUXUHWHQQLGDQE-SFHVURJKSA-N
Canonic Smiles
CCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.801283
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0329516
LogD (pH = 7.4)
0.4721152
Log P
3.7339082
Molar Refractivity
101.7522
Polarizability
40.73945
Polar Surface Area
75.63
Rotatable Bonds
8
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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