Geometry & MOs

Info

ID:	40837
PubChem CID:	8144797
Reduced:	O2N4C18H25 (1)
Stoich.:	A2B4C18D25 (1)
Weight, g/mol:	328.189926
ΔH_f, kcal/mol:	42.51
Dipole, Da:	9.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817839
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]piperidine

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C[NH+]2CCC(CC2)CC3=CC=CC=C3)C)[N+](=O)[O-]

DOS

IR

Vibrations