Geometry & MOs

Info

ID:	49609
PubChem CID:	11533356
Reduced:	NF3O3C29H30 (1)
Stoich.:	AB3C3D29E30 (1)
Weight, g/mol:	497.17329
ΔH_f, kcal/mol:	-240.38
Dipole, Da:	3.91
IP(EA), eV:	-9.12(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-6-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[1,3]dioxolo[4,5-h]quinazoline

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=C(C=C(C=C2)OCC3=CC=C(C=C3)C4CCN(CC4)CCC(=O)O)C(F)(F)F

DOS

IR

Vibrations