Molecule

ID:38881

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₀N₂O₈S
Molecular Mass
422.4937
Exact Mass
422.17228693
Charge
0
InChI
InChI=1S/C17H30N2O8S/c1-16(2,3)26-14(24)18-10(12(20)21)7-8-28-9-11(13(22)23)19-15(25)27-17(4,5)6/h10-11H,7-9H2,1-6H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)
InChIKey
IFBKMIZPKGMIEK-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CSCCC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(CCSCC(C(=O)O)NC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2702506
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.0913508
LogD (pH = 7.4)
-4.977403
Log P
1.6901822
Molar Refractivity
101.3149
Polarizability
40.170223
Polar Surface Area
151.26
Rotatable Bonds
13
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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