Molecule

ID:131919

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₇S
Molecular Mass
399.4586
Exact Mass
399.13517315
Charge
0
InChI
InChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKey
CXIWDQLHGWDUTO-FVGYRXGTSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.035606
LogD (pH = 7.4)
0.53068715
Log P
0.8224257
Molar Refractivity
70.4441
Polarizability
23.535532
Polar Surface Area
80.24
Rotatable Bonds
11
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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