Geometry & MOs

Info

ID:	41216
PubChem CID:	8145476
Reduced:	N3O5C23H28 (1)
Stoich.:	A3B5C23D28 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	-112.57
Dipole, Da:	7.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840919
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethoxy-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@@H]2CCC[NH+]2CC3=NC(=O)C4=CC(=C(C=C4N3)OC)OC

DOS

IR

Vibrations