Geometry & MOs

Info

ID:

124925

PubChem CID:

50903963

Reduced:

N3O3C30H32 (1)

Stoich.:

A3B3C30D32 (1)

Weight, g/mol:

377.197751

ΔHf, kcal/mol:

-27.32

Dipole, Da:

6.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755204

Charge, e:

 1

Chem-info

IUPAC name:

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]azanium

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)C(=O)C[NH+]4C[C@H]5C[C@H](C4)C6=CC=CC(=O)N6C5

DOS

IR

Vibrations