Geometry & MOs

Info

ID:	38103
PubChem CID:	8027030
Reduced:	ClON3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	327.11384
ΔH_f, kcal/mol:	30.71
Dipole, Da:	7.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775877
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH+](C)CC3=CC=CC=C3Cl

DOS

IR

Vibrations