THIAMINE MONONITRATE

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Synonyms
Status
Molecule Category Salt-form
UNII 8K0I04919X
EPA CompTox DTXSID4038762
Parent Compound: THIAMINE

Structure

InChI Key UIERGBJEBXXIGO-UHFFFAOYSA-N
Smiles Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=[N+]([O-])[O-]
InChI
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N5O4S
Molecular Weight 327.37
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2104496
FDA SRS 8K0I04919X
PubChem 10762
SureChEMBL SCHEMBL60971
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