Geometry & MOs

Info

ID:	41358
PubChem CID:	8145718
Reduced:	SN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	-51.08
Dipole, Da:	16.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850165
Charge, e:	0

Chem-info

IUPAC name:

[2-(diethylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@@H]2CCC[NH+]2CC3=NC4=C(C5=C(S4)CCC5)C(=O)N3)OC

DOS

IR

Vibrations