Geometry & MOs

Info

ID:	41226
PubChem CID:	8145495
Reduced:	N3O3C22H26 (1)
Stoich.:	A3B3C22D26 (1)
Weight, g/mol:	379.189592
ΔH_f, kcal/mol:	-43.94
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768061
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH+]3CCC[C@H]3C4=C(C=CC(=C4)OC)OC

DOS

IR

Vibrations