Geometry & MOs

Info

ID:	164839
PubChem CID:	74460952
Reduced:	N3O6C28H42 (1)
Stoich.:	A3B6C28D42 (1)
Weight, g/mol:	483.22436
ΔH_f, kcal/mol:	-287.97
Dipole, Da:	7.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754318
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)[O-])NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C2=CC=CC=C2

DOS

IR

Vibrations