Geometry & MOs

Info

ID:	173761
PubChem CID:	75679639
Reduced:	ON6C20H27 (1)
Stoich.:	AB6C20D27 (1)
Weight, g/mol:	393.229051
ΔH_f, kcal/mol:	39.26
Dipole, Da:	3.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.900792
Charge, e:	1

Chem-info

IUPAC name:

[2-[[5-(4-methoxyphenyl)-2-methylpyrazole-3-carbonyl]amino]-1-(4-methylphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)C2=NC3=NC=NN3C(=C2)C(C)C)[NH+](C)C

DOS

IR

Vibrations