Geometry & MOs

Info

ID:	193098
PubChem CID:	78343089
Reduced:	O4N5C27H32 (1)
Stoich.:	A4B5C27D32 (1)
Weight, g/mol:	489.237604
ΔH_f, kcal/mol:	-96.97
Dipole, Da:	7.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755289
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(2,4-dioxo-4aH-quinazolin-3-yl)phenyl]acetyl]-4-piperidin-1-ylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)C2(CCN(CC2)C(=O)CC3=CC=C(C=C3)N4C(=O)C5C=CC=CC5=NC4=O)C(=O)N

DOS

IR

Vibrations