Geometry & MOs

Info

ID:

334992

PubChem CID:

127253798

Reduced:

N3O4H21C27 (1)

Stoich.:

A3B4C21D27 (1)

Weight, g/mol:

552.248504

ΔHf, kcal/mol:

-21.32

Dipole, Da:

2.13

IP(EA), eV:

 -8.69(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCN5C=NC6=CC=CC=C65)OC

DOS

IR

Vibrations