Geometry & MOs

Info

ID:	40207
PubChem CID:	8143753
Reduced:	SO2N5C22H22 (1)
Stoich.:	AB2C5D22E22 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	76.49
Dipole, Da:	13.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040571
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-4-[4-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,3,4-oxadiazol-2-yl]phthalazin-1-one

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)OC(=N2)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

DOS

IR

Vibrations