Molecule

ID:39456

General Information
Structure
Molecular Formula
C₂₁H₂₃NO₄S
Molecular Mass
385.47662
Exact Mass
385.13477922
Charge
0
InChI
InChI=1S/C21H23NO4S/c1-27-11-10-14(12-20(23)24)22-21(25)26-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19H,10-13H2,1H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKey
XYWOGXWKXWWADY-CQSZACIVSA-N
Canonic Smiles
CSCC[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
Isomeric Smiles
S(CC[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
4.3197947
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5755296
LogD (pH = 7.4)
0.83307546
Log P
3.781569
Molar Refractivity
106.2901
Polarizability
42.58016
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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