Molecule

ID:129975

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄NO₅S
Molecular Mass
260.28686
Exact Mass
260.05926855
Charge
0
InChI
InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)
InChIKey
FQZJYWMRQDKBQN-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)C.CCOC(=O)c1cccc(c1)[NH2+]
Isomeric Smiles
[NH2+]c1cccc(C(=O)OCC)c1.CS(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5035464
LogD (pH = 7.4)
1.5045915
Log P
1.5046048
Molar Refractivity
57.7631
Polarizability
18.02131
Polar Surface Area
53.94
Rotatable Bonds
3
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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