Geometry & MOs

Info

ID:	294833
PubChem CID:	117499046
Reduced:	BrFNO3H9C12 (1)
Stoich.:	ABCD3E9F12 (1)
Weight, g/mol:	312.98622
ΔH_f, kcal/mol:	-105.04
Dipole, Da:	3.72
IP(EA), eV:	-9.06(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-5-amine

Drug info:

PubChemData

Smile

C1CC(C1)(C2=C(C=C3C(=C2F)OCO3)Br)N=C=O

DOS

IR

Vibrations