Geometry & MOs

Info

ID:

409499

PubChem CID:

135082281

Reduced:

NOH8C9 (1)

Stoich.:

ABC8D9 (1)

Weight, g/mol:

219.079647

ΔHf, kcal/mol:

2.46

Dipole, Da:

3.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.066314

Charge, e:

 0

Chem-info

IUPAC name:

12,16,17-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,10,12,14-octaene

Drug info:

PubChemData

Smile

C1=CC=C2C=[NH+]C(=CC2=C1)O

DOS

IR

Vibrations