Geometry & MOs

Info

ID:	223998
PubChem CID:	85336724
Reduced:	NSF3O4C20H26 (1)
Stoich.:	ABC3D4E20F26 (1)
Weight, g/mol:	445.280138
ΔH_f, kcal/mol:	-291.89
Dipole, Da:	6.75
IP(EA), eV:	-9.01(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C#CCCCCOC(=O)C(F)(F)F

DOS

IR

Vibrations