Geometry & MOs

Info

ID:	192964
PubChem CID:	78329754
Reduced:	N2O4C12H13 (1)
Stoich.:	A2B4C12D13 (1)
Weight, g/mol:	317.119798
ΔH_f, kcal/mol:	-107.19
Dipole, Da:	6.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754845
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)[O-])C(=O)C2C=CC(=O)N=C2

DOS

IR

Vibrations