Geometry & MOs

Info

ID:	160908
PubChem CID:	57390208
Reduced:	SCl2O3N4H16C19 (1)
Stoich.:	AB2C3D4E16F19 (1)
Weight, g/mol:	395.257277
ΔH_f, kcal/mol:	-49.01
Dipole, Da:	10.1
IP(EA), eV:	-9.13(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CC(C(=O)O)SC1=NN=C(N1C)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations