Molecule

ID:107721

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₅S
Molecular Mass
236.24558
Exact Mass
236.04669249
Charge
0
InChI
InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
InChIKey
FDJQHYWUHGBBTO-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.COc1ccc(cc1N)N
Isomeric Smiles
OS(=O)(=O)O.COc1ccc(N)cc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.25647333
LogD (pH = 7.4)
0.14903498
Log P
0.15772264
Molar Refractivity
41.922
Polarizability
15.125279
Polar Surface Area
61.27
Rotatable Bonds
1
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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