Geometry & MOs

Info

ID:	172730
PubChem CID:	75544913
Reduced:	SN3O3C28H29 (1)
Stoich.:	AB3C3D28E29 (1)
Weight, g/mol:	511.234531
ΔH_f, kcal/mol:	-68.19
Dipole, Da:	8.42
IP(EA), eV:	-9.04(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]-N-phenylacetamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C(=O)N2CC3=CC=CC=C3)C4=CC=C(C=C4)CC(=O)NCC5=CC=CS5

DOS

IR

Vibrations