Molecule

ID:3003

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₈S
Molecular Mass
415.41824
Exact Mass
415.10493565
Charge
0
InChI
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
InChIKey
HOKIDJSKDBPKTQ-GLXFQSAKSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCC[C@H](C(=O)O)N
Isomeric Smiles
O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)CCC[C@H](C(=O)O)N)COC(=O)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.64
LogD (pH = 5.5)
-6.25
Log P
-4.39
Rotatable Bonds
10
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
1.83
Polar Surface Area
176.33
Polarizability
39.70
Molar Refractivity
95.43
LOG S
-2.58
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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