Geometry & MOs

Info

ID:	30562
PubChem CID:	841503
Reduced:	ON3H19C21 (1)
Stoich.:	AB3C19D21 (1)
Weight, g/mol:	306.230728
ΔH_f, kcal/mol:	49.11
Dipole, Da:	4.55
IP(EA), eV:	-8.67(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,5R)-4-(cyclopentanecarbonyl)-2,5-dimethylpiperazin-1-yl]-cyclopentylmethanone

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)/C=C(/C#N)\C(=O)N[C@H](C)C3=CC=CC=C3

DOS

IR

Vibrations