Geometry & MOs

Info

ID:	177763
PubChem CID:	76227325
Reduced:	N4O7C22H31 (1)
Stoich.:	A4B7C22D31 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	-302.48
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755447
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-nitrophenyl)piperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C(C)N2C(=O)C3CCCCC3C2=O)N

DOS

IR

Vibrations