Geometry & MOs

Info

ID:	213393
PubChem CID:	81063597
Reduced:	BrNF2O3C12H12 (1)
Stoich.:	ABC2D3E12F12 (1)
Weight, g/mol:	289.106256
ΔH_f, kcal/mol:	-209.54
Dipole, Da:	4.21
IP(EA), eV:	-10.15(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=C(C=C(C=C1F)Br)F

DOS

IR

Vibrations