Geometry & MOs

Info

ID:	25285
PubChem CID:	622242
Reduced:	BrSN2H13C16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	352.167459
ΔH_f, kcal/mol:	88.43
Dipole, Da:	2.01
IP(EA), eV:	-8.19(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(3,5-dimethyl-1-benzofuran-2-yl)-3-(4-methoxyphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C(=C(S2)C=NNC3=CC=CC=C3)Br

DOS

IR

Vibrations