Geometry & MOs

Info

ID:	64552
PubChem CID:	29202842
Reduced:	O2S3N4C23H24 (1)
Stoich.:	A2B3C4D23E24 (1)
Weight, g/mol:	403.210721
ΔH_f, kcal/mol:	-30.83
Dipole, Da:	1.27
IP(EA), eV:	-8.61(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-3-(nitromethyl)cyclopentan-1-one

Drug info:

PubChemData

Smile

CCN1C(=O)C2=C(N=C1SCC3=NC4=C(C5=C(S4)CCC5)C(=O)N3)SC6=C2CC[C@@H](C6)C

DOS

IR

Vibrations