Geometry & MOs

Info

ID:	175625
PubChem CID:	75929461
Reduced:	F2O2N5C25H28 (1)
Stoich.:	A2B2C5D25E28 (1)
Weight, g/mol:	454.225443
ΔH_f, kcal/mol:	-61.28
Dipole, Da:	20.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.948366
Charge, e:	1

Chem-info

IUPAC name:

2-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[1-[2-(4-ethylpiperazin-4-ium-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)C3=NN(C(=O)C=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations