Geometry & MOs

Info

ID:

43661

PubChem CID:

10321605

Reduced:

N3O4C9H12 (2)

Stoich.:

A3B4C9D12 (2)

Weight, g/mol:

452.148455

ΔHf, kcal/mol:

-266.3

Dipole, Da:

5.04

IP(EA), eV:

 -9.52(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 10-methyl-3-(4-nitrophenyl)-4-phenyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(13),2,5,7,9,11-hexaene-7-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)OC[C@@]1([C@H]([C@H](C(O1)N2C=CC(=NC2=O)N)OC(=O)CC)OC(=O)CC)N=[N+]=[N-]

DOS

IR

Vibrations