Geometry & MOs

Info

ID:	192814
PubChem CID:	78315419
Reduced:	N3O6H9C17 (1)
Stoich.:	A3B6C9D17 (1)
Weight, g/mol:	378.086056
ΔH_f, kcal/mol:	-29.02
Dipole, Da:	4.64
IP(EA), eV:	-9.24(-2.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(naphthalen-1-ylmethylsulfanyl)-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C3C(=O)C4=NC5=C(C=C(C=C5)[N+](=O)[O-])N=C4O3

DOS

IR

Vibrations