Molecule

ID:61469

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₄S
Molecular Mass
261.2981
Exact Mass
261.07832698
Charge
0
InChI
InChI=1S/C9H13N3.H2O4S/c10-9(11)12-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5H,6-7H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
DITIPOXEWUGULB-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NCCc1ccccc1
Isomeric Smiles
S(=O)(=O)(O)O.C(=N)(NCCc1ccccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.3615438
LogD (pH = 7.4)
-1.3607255
Log P
1.0539047
Molar Refractivity
60.001
Polarizability
18.776403
Polar Surface Area
61.9
Rotatable Bonds
3
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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