Geometry & MOs

Info

ID:	68418
PubChem CID:	46508372
Reduced:	BrFNO2S2H9C15 (1)
Stoich.:	ABCD2E2F9G15 (1)
Weight, g/mol:	444.113523
ΔH_f, kcal/mol:	-29.57
Dipole, Da:	4.37
IP(EA), eV:	-9.27(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Br)F)COC(=O)C2=CSC(=N2)C3=CSC=C3

DOS

IR

Vibrations