Geometry & MOs

Info

ID:	173359
PubChem CID:	75627158
Reduced:	N3O3C22H22 (1)
Stoich.:	A3B3C22D22 (1)
Weight, g/mol:	393.151098
ΔH_f, kcal/mol:	-40.55
Dipole, Da:	2.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768933
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(2-benzylpyrrolidin-1-yl)-3-oxopropyl]-2-sulfanylidene-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)CC[N+]2=NC(=O)C3=CC=CC=C3C2=O)CC4=CC=CC=C4

DOS

IR

Vibrations