Molecule

ID:104202

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅NO₅S
Molecular Mass
343.4384
Exact Mass
343.14534391
Charge
0
InChI
InChI=1S/C9H17NO2.C7H8O3S/c1-4-6-12-9(11)8(10)7(3)5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4,7-8H,1,5-6,10H2,2-3H3;2-5H,1H3,(H,8,9,10)/t7?,8-;/m0./s1
InChIKey
KLSHVPHGOQRRIE-MTICXXPYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.CCC([C@@H](C(=O)OCC=C)N)C
Isomeric Smiles
CCC(C)[C@H](N)C(=O)OCC=C.Cc1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.30791494
LogD (pH = 7.4)
1.2936476
Log P
1.6304965
Molar Refractivity
48.0257
Polarizability
19.354933
Polar Surface Area
52.32
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation