Geometry & MOs

Info

ID:	44572
PubChem CID:	10504117
Reduced:	NSO2H14C20 (1)
Stoich.:	ABC2D14E20 (1)
Weight, g/mol:	422.162187
ΔH_f, kcal/mol:	25.07
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.414220
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)phthalazine-6-carbonitrile

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=C1C(=O)C3=CC=CC=C3C2=O)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations