Geometry & MOs

Info

ID:	13920
PubChem CID:	400027
Reduced:	SN2O4C25H26 (1)
Stoich.:	AB2C4D25E26 (1)
Weight, g/mol:	450.161329
ΔH_f, kcal/mol:	-112.9
Dipole, Da:	2.48
IP(EA), eV:	-8.7(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-hexyl-2-hydroxy-7-oxochromen-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCCCCC1=CC2=CC(=C(OC2=CC1=O)O)C3=NC4=C(C5=C(S4)CCCC5)C(=O)N3

DOS

IR

Vibrations