Geometry & MOs

Info

ID:	60949
PubChem CID:	26703448
Reduced:	ClN2O2C21H23 (1)
Stoich.:	AB2C2D21E23 (1)
Weight, g/mol:	467.162725
ΔH_f, kcal/mol:	-64.7
Dipole, Da:	1.51
IP(EA), eV:	-9.36(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC[C@@H](CNC(=O)C1=C(C=C(C=C1)Cl)N2CCCC2=O)C3=CC=CC=C3

DOS

IR

Vibrations