Molecule

ID:38866

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₄N₂O₅S
Molecular Mass
320.40506
Exact Mass
320.14059288
Charge
0
InChI
InChI=1S/C13H24N2O5S/c1-8(16)14-7-21-13(5,6)9(10(17)18)15-11(19)20-12(2,3)4/h9H,7H2,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m1/s1
InChIKey
SUSPMXBDNAADFK-SECBINFHSA-N
Canonic Smiles
CC(=O)NCSC([C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
Isomeric Smiles
[C@H](C(SCNC(=O)C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.962359
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.88398385
LogD (pH = 7.4)
-2.5185912
Log P
0.6616704
Molar Refractivity
79.2865
Polarizability
31.484316
Polar Surface Area
104.73
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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