Geometry & MOs

Info

ID:	121506
PubChem CID:	50771485
Reduced:	ClON7C26H36 (1)
Stoich.:	ABC7D26E36 (1)
Weight, g/mol:	491.162725
ΔH_f, kcal/mol:	22.61
Dipole, Da:	3.98
IP(EA), eV:	-8.03(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[[4-oxo-2-(4-propan-2-ylphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=NN=C(C=C2)N3CCC(CC3)C(=O)N4CCN(CC4)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations