Geometry & MOs

Info

ID:	167532
PubChem CID:	74844225
Reduced:	O4N5C23H28 (1)
Stoich.:	A4B5C23D28 (1)
Weight, g/mol:	468.216628
ΔH_f, kcal/mol:	-47.03
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208349
Charge, e:	1

Chem-info

IUPAC name:

7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

Drug info:

PubChemData

Smile

CC1=C(C=CO1)C(=O)NC(C)C2=NN=C3N2CC[NH+](CC3)CC4=CC5=C(C=C4)OCCO5

DOS

IR

Vibrations