Geometry & MOs

Info

ID:	134167
PubChem CID:	51656811
Reduced:	O2N4C27H39 (1)
Stoich.:	A2B4C27D39 (1)
Weight, g/mol:	407.219549
ΔH_f, kcal/mol:	17.71
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752472
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dimethylphenyl)-2-[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[NH+]1CCC(CC1)C[NH+](CCC2=CC=C(C=C2)OC)CC3=[N+](C=CN3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations