Geometry & MOs

Info

ID:	188226
PubChem CID:	77685471
Reduced:	O5C21H24 (1)
Stoich.:	A5B21C24 (1)
Weight, g/mol:	358.10842
ΔH_f, kcal/mol:	-120.81
Dipole, Da:	3.17
IP(EA), eV:	-8.98(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(3-chlorophenyl)-1-(furan-2-yl)prop-2-ynyl]-3-methylpiperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2C(C3(C2(C(C3C4=CC=CC=C4)O)O)O)(CO)O)C

DOS

IR

Vibrations