Geometry & MOs

Info

ID:	85763
PubChem CID:	49878894
Reduced:	ClON4H19C24 (1)
Stoich.:	ABC4D19E24 (1)
Weight, g/mol:	436.156912
ΔH_f, kcal/mol:	64.24
Dipole, Da:	4.11
IP(EA), eV:	-9.12(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-ethylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC=CC(=N2)NC3=CC=C(C=C3)C(=O)NCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations