Geometry & MOs

Info

ID:	190798
PubChem CID:	78058463
Reduced:	N5O6C22H27 (1)
Stoich.:	A5B6C22D27 (1)
Weight, g/mol:	448.269908
ΔH_f, kcal/mol:	-137.6
Dipole, Da:	8.07
IP(EA), eV:	-8.92(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-4-[4-(4-ethylpiperazin-1-yl)anilino]-4aH-pyrimido[4,5-d]pyridazin-5-one

Drug info:

PubChemData

Smile

C1CN(C(C1N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O)C4=CC=CC=C4.C(=O)(N)O

DOS

IR

Vibrations