Geometry & MOs

Info

ID:	61151
PubChem CID:	26706130
Reduced:	OSF3N4H19C21 (1)
Stoich.:	ABC3D4E19F21 (1)
Weight, g/mol:	404.01202
ΔH_f, kcal/mol:	-116.72
Dipole, Da:	5.7
IP(EA), eV:	-9.16(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(tetrazol-1-yl)phenyl] 4-bromo-3,5-dimethoxybenzoate

Drug info:

PubChemData

Smile

CC1=NC(=C(S1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F)C4=CC=CC=C4

DOS

IR

Vibrations