Molecule

ID:78137

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅NO₆S
Molecular Mass
359.4378
Exact Mass
359.14025853
Charge
0
InChI
InChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1
InChIKey
UNFUZRFLIVWVRD-CSJGVYOVSA-N
Canonic Smiles
CCCC[C@@H](C(=O)O)NS(=O)(=O)CC12CCC(C2(C)C)C(=O)C1=O
Isomeric Smiles
C12(C(=O)C(=O)C(CC1)C2(C)C)CS(=O)(=O)N[C@@H](CCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.602515
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.2976537
LogD (pH = 7.4)
-1.1480715
Log P
2.1904328
Molar Refractivity
86.1682
Polarizability
34.860435
Polar Surface Area
117.61
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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