Geometry & MOs

Info

ID:	170052
PubChem CID:	75189557
Reduced:	SCl2O2N5C29H35 (1)
Stoich.:	AB2C2D5E29F35 (1)
Weight, g/mol:	546.196858
ΔH_f, kcal/mol:	-63.62
Dipole, Da:	4.87
IP(EA), eV:	-8.56(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[[(2-sulfanylidene-4aH-quinazolin-4-yl)amino]methyl]benzamide

Drug info:

PubChemData

Smile

C1CC2C(CC1C(=O)NCCCN3CCN(CC3)C4=CC(=CC=C4)Cl)NC(=S)N(C2=O)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations