Geometry & MOs

Info

ID:	360228
PubChem CID:	127300871
Reduced:	O2N4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	366.180424
ΔH_f, kcal/mol:	-39.51
Dipole, Da:	4.24
IP(EA), eV:	-8.73(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CN2CCCN(CC2)C(=O)C3=C(C=C4CCCCC4=C3)O

DOS

IR

Vibrations