Geometry & MOs

Info

ID:	41378
PubChem CID:	8145752
Reduced:	ClSN4C15H20 (1)
Stoich.:	ABC4D15E20 (1)
Weight, g/mol:	399.134969
ΔH_f, kcal/mol:	66.95
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772269
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=CN(C1=S)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations