Geometry & MOs

Info

ID:	63272
PubChem CID:	26750425
Reduced:	ClNO6C21H22 (1)
Stoich.:	ABC6D21E22 (1)
Weight, g/mol:	457.203528
ΔH_f, kcal/mol:	-195.15
Dipole, Da:	9.38
IP(EA), eV:	-8.39(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methylbenzamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC(=C(C=C1)OC)Cl)OC(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations