Geometry & MOs

Info

ID:	191514
PubChem CID:	78155266
Reduced:	ClN2O5C29H31 (1)
Stoich.:	AB2C5D29E31 (1)
Weight, g/mol:	250.120509
ΔH_f, kcal/mol:	-182.94
Dipole, Da:	5.71
IP(EA), eV:	-9.6(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(3,4-dimethoxyphenyl)but-3-enoate

Drug info:

PubChemData

Smile

CC1=C(C(=C2CN(CCC2=N1)C(=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)Cl)C(C(=O)O)OC(C)(C)C

DOS

IR

Vibrations