XANTHINOL NIACINATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 8G60H12X2D

Structure
InChI Key GEPMAHVDJHFBJI-UHFFFAOYSA-N
Smile CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChI
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26N6O6
Molecular Weight 434.45
AlogP -2.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 105.52
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1560089
EPA CompTox DTXSID0023743
FDA SRS 8G60H12X2D
PubChem 9912
SureChEMBL SCHEMBL121655
CONTENTS