Molecule

ID:83909

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃NO₄S
Molecular Mass
397.48732
Exact Mass
397.13477922
Charge
0
InChI
InChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
InChIKey
MOZSRIGQQHPMTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1(CCSCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
S1CCC(CC(=O)O)(NC(=O)OCC2c3c(cccc3)c3c2cccc3)CC1
Calculated Properties
JChem
Acid pKa
4.2651114
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.232726
LogD (pH = 7.4)
0.5018786
Log P
3.4899945
Molar Refractivity
109.1253
Polarizability
43.693764
Polar Surface Area
75.63
Rotatable Bonds
6
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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