Geometry & MOs

Info

ID:	85920
PubChem CID:	49880212
Reduced:	OCl2N3H16C21 (1)
Stoich.:	AB2C3D16E21 (1)
Weight, g/mol:	339.137649
ΔH_f, kcal/mol:	78.17
Dipole, Da:	4.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750032
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-benzylpiperazin-1-yl)quinazoline;chloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)O)NC2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl.[Cl-]

DOS

IR

Vibrations