Geometry & MOs

Info

ID:	170260
PubChem CID:	75213789
Reduced:	ClN3O3C21H24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	364.189926
ΔH_f, kcal/mol:	-70.1
Dipole, Da:	1.92
IP(EA), eV:	-9.14(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1CCCN(C1)C(=O)COC(=O)C=CC2=C(N(N=C2C)C3=CC=CC=C3)Cl

DOS

IR

Vibrations