Molecule

ID:12554

General Information
Structure
Molecular Formula
C₁₁H₁₉NO₇S
Molecular Mass
309.33606
Exact Mass
309.08822295
Charge
0
InChI
InChI=1S/C9H17NO3S.C2H2O4/c1-12-9(11)7(10)6-14-8-4-2-3-5-13-8;3-1(4)2(5)6/h7-8H,2-6,10H2,1H3;(H,3,4)(H,5,6)
InChIKey
JVXITFXJRYESLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COC(=O)C(CSC1CCCCO1)N
Isomeric Smiles
C(SC1OCCCC1)C(C(=O)OC)N.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.98979056
LogD (pH = 7.4)
0.36865312
Log P
0.5152723
Molar Refractivity
55.9182
Polarizability
22.663849
Polar Surface Area
61.55
Rotatable Bonds
6
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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