Geometry & MOs

Info

ID:	192817
PubChem CID:	78315580
Reduced:	ClON2C17H22 (1)
Stoich.:	ABC2D17E22 (1)
Weight, g/mol:	466.167477
ΔH_f, kcal/mol:	-17.34
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.240653
Charge, e:	0

Chem-info

IUPAC name:

4-[(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC=C2Cl)C(=O)C1C[NH+]3CCCCCC3

DOS

IR

Vibrations