Geometry & MOs

Info

ID:	66277
PubChem CID:	46501261
Reduced:	O4N9C21H21 (1)
Stoich.:	A4B9C21D21 (1)
Weight, g/mol:	434.181487
ΔH_f, kcal/mol:	115.71
Dipole, Da:	12.5
IP(EA), eV:	-9.52(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-[[4-(4-nitroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NC(=NC(=N2)N/N=C\C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations