Geometry & MOs

Info

ID:	167327
PubChem CID:	74810070
Reduced:	N3O3C22H32 (1)
Stoich.:	A3B3C22D32 (1)
Weight, g/mol:	358.195309
ΔH_f, kcal/mol:	-46.53
Dipole, Da:	20.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.131349
Charge, e:	1

Chem-info

IUPAC name:

[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Drug info:

PubChemData

Smile

CCCCC1=NC=C(N1)C[NH+]2CCCC(C2)C(=O)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations