Molecule

ID:135356

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄S
Molecular Mass
372.44269484
Exact Mass
372.122484
Charge
0
InChI
InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1/i19+1
InChIKey
BUBGAUHBELNDEW-ZLHLYFPTSA-N
Canonic Smiles
CSCC[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CSCC[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.815701
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0097132
LogD (pH = 7.4)
0.44164383
Log P
3.6967454
Molar Refractivity
101.6658
Polarizability
40.73777
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
No Data Available
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Molecule Details
References
Bioactivity
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