Geometry & MOs

Info

ID:	39946
PubChem CID:	8143244
Reduced:	SN3O3H19C20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	413.198894
ΔH_f, kcal/mol:	-31.32
Dipole, Da:	5.93
IP(EA), eV:	-9.22(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)/C(=C\C3=CC=C(C=C3)OC)/C#N)C

DOS

IR

Vibrations