Geometry & MOs

Info

ID:	140844
PubChem CID:	52768526
Reduced:	ON3C8H9 (2)
Stoich.:	AB3C8D9 (2)
Weight, g/mol:	451.092156
ΔH_f, kcal/mol:	48.39
Dipole, Da:	1.39
IP(EA), eV:	-9.17(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-[[2-[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetyl]amino]-4-oxo-3H-phthalazin-1-olate

Drug info:

PubChemData

Smile

CC1=NOC(=N1)[C@H]2CCCN(C2)CN3C(=O)C4=CC=CC=C4N=N3

DOS

IR

Vibrations