Geometry & MOs

Info

ID:

334543

PubChem CID:

127253218

Reduced:

NO2H7C9 (3)

Stoich.:

AB2C7D9 (3)

Weight, g/mol:

641.248563

ΔHf, kcal/mol:

-57.49

Dipole, Da:

6.17

IP(EA), eV:

 -8.31(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9,10-dimethoxy-6-[6-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-6-oxohexyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCCC5=NC(=NO5)C6=CC=CO6)OC

DOS

IR

Vibrations