Geometry & MOs

Info

ID:	164762
PubChem CID:	74449278
Reduced:	N3O3C15H26 (1)
Stoich.:	A3B3C15D26 (1)
Weight, g/mol:	414.158444
ΔH_f, kcal/mol:	-133.84
Dipole, Da:	2.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756934
Charge, e:	1

Chem-info

IUPAC name:

[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-(1,4-dioxan-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1C[NH+](CC(O1)C)CN2C(=O)C3(CCCCC3)NC2=O

DOS

IR

Vibrations