Geometry & MOs

Info

ID:	158226
PubChem CID:	56463189
Reduced:	S2O3N4C19H26 (1)
Stoich.:	A2B3C4D19E26 (1)
Weight, g/mol:	495.230411
ΔH_f, kcal/mol:	-59.97
Dipole, Da:	7.04
IP(EA), eV:	-8.37(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)CNS(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations