Geometry & MOs

Info

ID:	167139
PubChem CID:	74785689
Reduced:	NOC22H30 (1)
Stoich.:	ABC22D30 (1)
Weight, g/mol:	350.223238
ΔH_f, kcal/mol:	2.56
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753070
Charge, e:	1

Chem-info

IUPAC name:

(4-ethylphenyl)methyl-[1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl]azanium

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CCC2=CC=CC=C2)(CCC3=CC=CC=C3)CO

DOS

IR

Vibrations