Molecule

ID:102802

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₅S
Molecular Mass
261.2948
Exact Mass
261.06709359
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
CS(=O)(=O)O.CCOC(=O)c1cccc(c1)N
Isomeric Smiles
CCOC(=O)c1cc(N)ccc1.CS(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.50
LogD (pH = 5.5)
1.50
Log P
1.50
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.89
Polar Surface Area
52.32
Polarizability
17.65
Molar Refractivity
47.53
LOG S
-1.88
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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