Geometry & MOs

Info

ID:	64791
PubChem CID:	29204004
Reduced:	N2O4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	372.204907
ΔH_f, kcal/mol:	-110.38
Dipole, Da:	5.31
IP(EA), eV:	-9.53(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4R)-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