Geometry & MOs

Info

ID:	54884
PubChem CID:	17389480
Reduced:	S2N4O4H14C21 (1)
Stoich.:	A2B4C4D14E21 (1)
Weight, g/mol:	390.149891
ΔH_f, kcal/mol:	115.72
Dipole, Da:	3.91
IP(EA), eV:	-9.17(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-butylphenyl)-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CSC2=NC3=C(S2)C=C(C=C3)N=CC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations