Geometry & MOs

Info

ID:	64792
PubChem CID:	29204005
Reduced:	N2O4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	372.204907
ΔH_f, kcal/mol:	-104.79
Dipole, Da:	5.95
IP(EA), eV:	-9.52(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)N2CCC(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations