Geometry & MOs

Info

ID:	21600
PubChem CID:	589152
Reduced:	BrSN2O2C19H19 (1)
Stoich.:	ABC2D2E19F19 (1)
Weight, g/mol:	418.03506
ΔH_f, kcal/mol:	-22.1
Dipole, Da:	5.59
IP(EA), eV:	-8.55(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-(5-naphthalen-2-yloxypentylsulfanyl)-1H-pyrimidin-6-one

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)OCCCCCSC3=NC=C(C(=O)N3)Br

DOS

IR

Vibrations