Geometry & MOs

Info

ID:	21812
PubChem CID:	591464
Reduced:	N3O3H10C15 (2)
Stoich.:	A3B3C10D15 (2)
Weight, g/mol:	560.144432
ΔH_f, kcal/mol:	55.75
Dipole, Da:	7.01
IP(EA), eV:	-9.14(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-nitro-N-[4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]pyrimidin-4-yl]phenyl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC(=NC=C2)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-])NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations