Geometry & MOs

Info

ID:	424170
PubChem CID:	135121604
Reduced:	H6C7O12N14 (1)
Stoich.:	A6B7C12D14 (1)
Weight, g/mol:	436.164774
ΔH_f, kcal/mol:	160.07
Dipole, Da:	4.53
IP(EA), eV:	-10.77(-2.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methylphenyl)-2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxyacetamide

Drug info:

PubChemData

Smile

C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])NC1=NC(=NC(=N1)N=[N+]=[N-])NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations