Geometry & MOs

Info

ID:	34416
PubChem CID:	7964551
Reduced:	O2N3C22H28 (1)
Stoich.:	A2B3C22D28 (1)
Weight, g/mol:	401.069782
ΔH_f, kcal/mol:	-18.71
Dipole, Da:	1.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752349
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(6,8-dichloroquinazolin-4-yl)oxy-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations