Molecule

ID:38909

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₆N₂O₅S
Molecular Mass
442.52794
Exact Mass
442.15624294
Charge
0
InChI
InChI=1S/C23H26N2O5S/c1-14(26)24-13-31-23(2,3)20(21(27)28)25-22(29)30-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t20-/m1/s1
InChIKey
HJXCJYNKTHOYRD-HXUWFJFHSA-N
Canonic Smiles
CC(=O)NCSC([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
Isomeric Smiles
[C@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.780857
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.0729121
LogD (pH = 7.4)
-0.47746927
Log P
2.7936015
Molar Refractivity
118.4933
Polarizability
47.48432
Polar Surface Area
104.73
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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