Geometry & MOs

Info

ID:	36556
PubChem CID:	8008682
Reduced:	O3N5C15H21 (1)
Stoich.:	A3B5C15D21 (1)
Weight, g/mol:	391.249787
ΔH_f, kcal/mol:	-22.33
Dipole, Da:	8.33
IP(EA), eV:	-10.27(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-[3-(3,5-dimethylpyrazol-1-yl)propyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C(=NN1[C@H](C)C(=O)NC2(CCCCC2)C#N)C)[N+](=O)[O-]

DOS

IR

Vibrations