Geometry & MOs

Info

ID:	390888
PubChem CID:	135001449
Reduced:	NOH13C19 (1)
Stoich.:	ABC13D19 (1)
Weight, g/mol:	376.01104
ΔH_f, kcal/mol:	64.74
Dipole, Da:	6.02
IP(EA), eV:	-9.19(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[3-bromo-5-(4-fluorobenzoyl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C(C#N)C2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations