Geometry & MOs

Info

ID:	85924
PubChem CID:	49880286
Reduced:	ClSO2N3H17C20 (1)
Stoich.:	ABC2D3E17F20 (1)
Weight, g/mol:	323.127479
ΔH_f, kcal/mol:	51.56
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline;chloride

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)NC4=CC=C(C=C4)O.[Cl-]

DOS

IR

Vibrations