Geometry & MOs

Info

ID:	138659
PubChem CID:	52402918
Reduced:	N2O3C22H35 (1)
Stoich.:	A2B3C22D35 (1)
Weight, g/mol:	404.221226
ΔH_f, kcal/mol:	-111.57
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752580
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoethyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CC(C)C[NH+]1CCC(CC1)C(=O)NCC2=CC(=CC=C2)OC[C@@H]3CCCO3

DOS

IR

Vibrations