Geometry & MOs

Info

ID:	85400
PubChem CID:	49874771
Reduced:	ClN3O3C29H30 (1)
Stoich.:	AB3C3D29E30 (1)
Weight, g/mol:	534.02404
ΔH_f, kcal/mol:	-4.65
Dipole, Da:	6.53
IP(EA), eV:	-8.54(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]thiophen-2-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(COC1C[NH+](C1)C(C2=CC=CC=C2)C3=CC=CC=C3)COC4=CC=CC5=C4C=C(N5)C#N.[Cl-]

DOS

IR

Vibrations