Geometry & MOs

Info

ID:

192699

PubChem CID:

78302678

Reduced:

O19C51H64 (1)

Stoich.:

A19B51C64 (1)

Weight, g/mol:

341.137556

ΔHf, kcal/mol:

-806.76

Dipole, Da:

6.91

IP(EA), eV:

 -9.31(-2.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-ethyl-9-nitro-1,2,3,4,4a,13a-hexahydrochromeno[2,3-b][1,5]benzodiazepin-13-one

Drug info:

PubChemData

Smile

CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C5=C6C(C4=O)C(C(CC6=C(C(=O)O5)C7=CC=C(C=C7)O)C8CC(C(C(O8)C)O)OC9CCC(C(O9)C)OC1CC(C(C(O1)C)O)O)O)O)(C)O)O

DOS

IR

Vibrations