Geometry & MOs

Info

ID:	299810
PubChem CID:	117695705
Reduced:	BrNPO3C14H15 (1)
Stoich.:	ABCD3E14F15 (1)
Weight, g/mol:	876.363533
ΔH_f, kcal/mol:	-119.1
Dipole, Da:	2.68
IP(EA), eV:	-9.99(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-[[4,7-bis[[6-methoxycarbonyl-4-(2-phenylethynyl)pyridin-2-yl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylate

Drug info:

PubChemData

Smile

CCOP(=O)(C1=CC=CC=C1)C2=CC(=CC(=N2)CO)Br

DOS

IR

Vibrations