Geometry & MOs

Info

ID:	172731
PubChem CID:	75544951
Reduced:	N4O4C30H31 (1)
Stoich.:	A4B4C30D31 (1)
Weight, g/mol:	460.248584
ΔH_f, kcal/mol:	-103.86
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057782
Charge, e:	0

Chem-info

IUPAC name:

5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-propan-2-ylpentanamide

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)C4=CC=C(C=C4)CC(=O)NC5=CC=CC=C5

DOS

IR

Vibrations