Geometry & MOs

Info

ID:	173008
PubChem CID:	75583441
Reduced:	SN3O6H20C23 (1)
Stoich.:	AB3C6D20E23 (1)
Weight, g/mol:	405.216475
ΔH_f, kcal/mol:	-146.19
Dipole, Da:	1.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959267
Charge, e:	0

Chem-info

IUPAC name:

N-(2,6-dimethylphenyl)-2-[2-(4-ethylphenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CN2C(=O)C3C(=[N+](C2=O)CC(=O)NC4=CC5=C(C=C4)OCO5)C=CS3

DOS

IR

Vibrations