Geometry & MOs

Info

ID:	159177
PubChem CID:	57264325
Reduced:	BrPSN3O5C19H31 (1)
Stoich.:	ABCD3E5F19G31 (1)
Weight, g/mol:	466.229014
ΔH_f, kcal/mol:	-216.49
Dipole, Da:	5.48
IP(EA), eV:	-9.57(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[6-[2-(7-hexylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate

Drug info:

PubChemData

Smile

CCCCCCC(C)SP(=O)(N=COCCCC)OC1=NC=C(C(=C1C)Br)[N+](=O)[O-]

DOS

IR

Vibrations