Geometry & MOs

Info

ID:	64824
PubChem CID:	29204050
Reduced:	N3O3C18H25 (1)
Stoich.:	A3B3C18D25 (1)
Weight, g/mol:	331.189592
ΔH_f, kcal/mol:	-57.52
Dipole, Da:	8.48
IP(EA), eV:	-8.8(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)C

DOS

IR

Vibrations