Molecule

ID:104210

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃NO₇S
Molecular Mass
361.41062
Exact Mass
361.11952308
Charge
0
InChI
InChI=1S/C8H15NO4.C7H8O3S/c1-8(2)12-5-4(3-10)11-7(9)6(5)13-8;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10H,3,9H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey
PMPFITJXVRJPKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O.OCC1OC(C2C1OC(O2)(C)C)N
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O.CC1(C)OC2C(N)OC(CO)C2O1
Calculated Properties
JChem
Acid pKa
14.584424
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.000907
LogD (pH = 7.4)
-1.3093069
Log P
-0.70666146
Molar Refractivity
43.8254
Polarizability
18.325281
Polar Surface Area
73.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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