Geometry & MOs

Info

ID:	63261
PubChem CID:	26750406
Reduced:	NO7C22H25 (1)
Stoich.:	AB7C22D25 (1)
Weight, g/mol:	454.156243
ΔH_f, kcal/mol:	-218.63
Dipole, Da:	2.84
IP(EA), eV:	-8.01(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]chromen-2-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations