Molecule

ID:28525

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₃S
Molecular Mass
225.22448
Exact Mass
225.0208121
Charge
0
InChI
InChI=1S/C8H7N3O3S/c12-15(13,14)8-3-1-7(2-4-8)11-5-9-10-6-11/h1-6H,(H,12,13,14)
InChIKey
MVVMDKDHQCZXJL-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccc(cc1)n1cnnc1
Isomeric Smiles
S(=O)(=O)(c1ccc(n2cnnc2)cc1)O
Calculated Properties
JChem
Acid pKa
-2.2782164
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.4882698
LogD (pH = 7.4)
-3.5201776
Log P
-1.1352462
Molar Refractivity
64.8451
Polarizability
21.186554
Polar Surface Area
85.08
Rotatable Bonds
2
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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