Geometry & MOs

Info

ID:	140845
PubChem CID:	52768605
Reduced:	ClO4N6H16C21 (1)
Stoich.:	AB4C6D16E21 (1)
Weight, g/mol:	452.099981
ΔH_f, kcal/mol:	-33.09
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769080
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-N-[2-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)amino]-2-oxoethyl]-3-methyl-1-phenylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)NCC(=O)NC2=CC=CC3=C2C(=O)NN=C3[O-])Cl)C4=CC=CC=C4

DOS

IR

Vibrations