Geometry & MOs

Info

ID:	128764
PubChem CID:	51057279
Reduced:	ClNBr2O3H14C17 (1)
Stoich.:	ABC2D3E14F17 (1)
Weight, g/mol:	281.045486
ΔH_f, kcal/mol:	-58.2
Dipole, Da:	2.71
IP(EA), eV:	-8.99(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)/C=C/C(=O)NC2=CC=CC=C2Cl)Br)OC)Br

DOS

IR

Vibrations