Geometry & MOs

Info

ID:	40604
PubChem CID:	8144405
Reduced:	ClN2O3H11C17 (1)
Stoich.:	AB2C3D11E17 (1)
Weight, g/mol:	317.197751
ΔH_f, kcal/mol:	26.82
Dipole, Da:	6.1
IP(EA), eV:	-9.1(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1R)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)/C=C/C=C/2\C3=C(C=C(C=C3)Cl)NC2=O)[N+](=O)[O-]

DOS

IR

Vibrations