Geometry & MOs

Info

ID:	175626
PubChem CID:	75929462
Reduced:	FO3N5C24H29 (1)
Stoich.:	AB3C5D24E29 (1)
Weight, g/mol:	453.217618
ΔH_f, kcal/mol:	-85.59
Dipole, Da:	24.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017492
Charge, e:	0

Chem-info

IUPAC name:

2-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)CN3C(=O)C4C=CC=CC4=NC3=O

DOS

IR

Vibrations