Geometry & MOs

Info

ID:	60945
PubChem CID:	26703423
Reduced:	ClNO4H16C17 (1)
Stoich.:	ABC4D16E17 (1)
Weight, g/mol:	465.076134
ΔH_f, kcal/mol:	-116.73
Dipole, Da:	6.15
IP(EA), eV:	-8.26(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NC(=O)[C@H]2CC3=CC=CC=C3O2)Cl)OC

DOS

IR

Vibrations