Geometry & MOs

Info

ID:	41383
PubChem CID:	8145766
Reduced:	ClS2N5C17H19 (1)
Stoich.:	AB2C5D17E19 (1)
Weight, g/mol:	425.195071
ΔH_f, kcal/mol:	109.38
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.099218
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)N=C(N2)C3=CC=CS3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations