Geometry & MOs

Info

ID:	167316
PubChem CID:	74809228
Reduced:	N3O3C19H22 (1)
Stoich.:	A3B3C19D22 (1)
Weight, g/mol:	344.188664
ΔH_f, kcal/mol:	21.92
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.167882
Charge, e:	1

Chem-info

IUPAC name:

[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl-(4-pyrazol-1-ylbutan-2-yl)azanium

Drug info:

PubChemData

Smile

CC1C=CCC([NH+]1CC2=NC(=NO2)C3=CC4=C(C=C3)OCO4)CC=C

DOS

IR

Vibrations