Geometry & MOs

Info

ID:	227186
PubChem CID:	87560491
Reduced:	SN3O5C21H29 (1)
Stoich.:	AB3C5D21E29 (1)
Weight, g/mol:	501.122212
ΔH_f, kcal/mol:	-180.34
Dipole, Da:	6.15
IP(EA), eV:	-9.24(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

CS(=O)(=O)O.C1CCC(C1)CCNCC2=CC=C(C=C2)OC3=CN=C(C=C3)C(=O)N

DOS

IR

Vibrations