Molecule

ID:130943

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₅S
Molecular Mass
379.4705
Exact Mass
379.14534391
Charge
0
InChI
InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
QWUQVUDPBXFOKF-MERQFXBCSA-N
Canonic Smiles
N[C@H](C(=O)OCc1ccccc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCc1ccccc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23362346
LogD (pH = 7.4)
1.8380665
Log P
2.179151
Molar Refractivity
58.8746
Polarizability
23.664743
Polar Surface Area
52.32
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
No Data Available
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Molecule Details
References
Bioactivity
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