Geometry & MOs

Info

ID:	41392
PubChem CID:	8145794
Reduced:	ClO2N4C22H26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	405.168856
ΔH_f, kcal/mol:	-24.17
Dipole, Da:	4.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758057
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N(C(=O)N1C2=CC=C(C=C2)C)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations