Geometry & MOs

Info

ID:	379012
PubChem CID:	134228876
Reduced:	BrFIN2H7C9 (1)
Stoich.:	ABCD2E7F9 (1)
Weight, g/mol:	256.121178
ΔH_f, kcal/mol:	19.31
Dipole, Da:	3.01
IP(EA), eV:	-9.09(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[5-(4-aminophenyl)-1H-pyrrol-2-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C2=NC(=C(N2C=C1Br)I)C)F

DOS

IR

Vibrations