Geometry & MOs

Info

ID:	41375
PubChem CID:	8145747
Reduced:	ClON2C19H24 (1)
Stoich.:	ABC2D19E24 (1)
Weight, g/mol:	400.142794
ΔH_f, kcal/mol:	-1.98
Dipole, Da:	2.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.109585
Charge, e:	1

Chem-info

IUPAC name:

7-chloro-2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)O)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations