Geometry & MOs

Info

ID:	165326
PubChem CID:	74532502
Reduced:	SN3O3C12H14 (1)
Stoich.:	AB3C3D12E14 (1)
Weight, g/mol:	451.198145
ΔH_f, kcal/mol:	-57.77
Dipole, Da:	6.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.905689
Charge, e:	-1

Chem-info

IUPAC name:

1-[2-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(CC(C(C1)C(=O)NC2=NN=CS2)C(=O)[O-])C

DOS

IR

Vibrations