Geometry & MOs

Info

ID:

59132

PubChem CID:

24771140

Reduced:

O3N8C28H34 (1)

Stoich.:

A3B8C28D34 (1)

Weight, g/mol:

370.10659

ΔHf, kcal/mol:

-43.43

Dipole, Da:

4.8

IP(EA), eV:

 -8.25(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(4-methyl-3-nitrophenyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one

Drug info:

PubChemData

Smile

CCC(=O)N[C@H]1CC([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)N4CC[C@H](C4)N)NCC5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations