Geometry & MOs

Info

ID:	184817
PubChem CID:	77212742
Reduced:	O2N5C25H27 (1)
Stoich.:	A2B5C25D27 (1)
Weight, g/mol:	212.071641
ΔH_f, kcal/mol:	-3.21
Dipole, Da:	4.25
IP(EA), eV:	-8.45(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-chloroethyl)-6,7,8,8a-tetrahydro-5H-phthalazin-1-one

Drug info:

PubChemData

Smile

CC(C1=CC2=CC=CC=C2N1)N(C)C(=O)C=CC3=CC4=C(NC(=O)C5CCCN5C4)N=C3

DOS

IR

Vibrations