Geometry & MOs

Info

ID:	60433
PubChem CID:	26686022
Reduced:	N3O3C25H36 (1)
Stoich.:	A3B3C25D36 (1)
Weight, g/mol:	390.241962
ΔH_f, kcal/mol:	-62.69
Dipole, Da:	1.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815955
Charge, e:	0

Chem-info

IUPAC name:

2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=CC=C1N2CCCCC2)CC(=O)NCCC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations