Geometry & MOs

Info

ID:	175170
PubChem CID:	75863811
Reduced:	ON3C22H34 (1)
Stoich.:	AB3C22D34 (1)
Weight, g/mol:	369.265437
ΔH_f, kcal/mol:	-25.47
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752590
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(azepan-1-ium-1-yl)-3-methylbutyl]-2-(4-pyrazol-1-ylphenyl)acetamide

Drug info:

PubChemData

Smile

C1CCC(C1)C[NH+]2CCC(CC2)NC(=O)N3CCC(C3)C4=CC=CC=C4

DOS

IR

Vibrations