DEBRISOQUIN SULFATE

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Synonyms
Status
Molecule Category Salt-form
UNII Q94064N9NW
EPA CompTox DTXSID2047775

Structure

InChI Key CAYGYVYWRIHZCQ-UHFFFAOYSA-N
Smiles N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O
InChI
InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N6O4S
Molecular Weight 448.55
AlogP 0.94
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 53.11
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEBI 50973
ChEMBL CHEMBL1593558
FDA SRS Q94064N9NW
PubChem 11391
SureChEMBL SCHEMBL122316
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