Geometry & MOs

Info

ID:	297399
PubChem CID:	117616853
Reduced:	ClFO4N5H33C36 (1)
Stoich.:	ABC4D5E33F36 (1)
Weight, g/mol:	418.176681
ΔH_f, kcal/mol:	-96.18
Dipole, Da:	6.53
IP(EA), eV:	-8.64(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-[(1-hydroxy-2-methylpyridin-1-ium-4-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC2(CCC1CN3C2=NC(=C(C3=O)OCC4=CC=CC=C4)C5=NC(=C(N5)CC6=CC=C(C=C6)F)Cl)NC(=O)OCC7=CC=CC=C7

DOS

IR

Vibrations