Molecule

ID:38849

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₀N₂O₆S
Molecular Mass
378.4842
Exact Mass
378.18245769
Charge
0
InChI
InChI=1S/C16H30N2O6S/c1-15(2,3)23-13(21)17-8-7-9-25-10-11(12(19)20)18-14(22)24-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
InChIKey
GNMHHTYCWGVAML-NSHDSACASA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.767498
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.26665023
LogD (pH = 7.4)
-1.2767652
Log P
2.0002427
Molar Refractivity
95.485
Polarizability
37.69638
Polar Surface Area
113.96
Rotatable Bonds
12
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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