Geometry & MOs

Info

ID:	85916
PubChem CID:	49880147
Reduced:	ClSO2N3C21H23 (1)
Stoich.:	ABC2D3E21F23 (1)
Weight, g/mol:	414.169678
ΔH_f, kcal/mol:	24.21
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.083822
Charge, e:	-1

Chem-info

IUPAC name:

N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;chloride

Drug info:

PubChemData

Smile

CCCOC(=O)C1=CC(=CC=C1)NC2=C3C4=C(CC(CC4)C)SC3=NC=N2.[Cl-]

DOS

IR

Vibrations