Geometry & MOs

Info

ID:	221309
PubChem CID:	85267592
Reduced:	N2O5C22H24 (1)
Stoich.:	A2B5C22D24 (1)
Weight, g/mol:	404.209993
ΔH_f, kcal/mol:	-168.7
Dipole, Da:	2.42
IP(EA), eV:	-9.55(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-2-[4-(4-phenylbut-1-enyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazoline-5-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)C1CCC(N1C(=O)CNC(=O)OCC2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations