Geometry & MOs

Info

ID:

327412

PubChem CID:

126689828

Reduced:

N5O5C39H39 (1)

Stoich.:

A5B5C39D39 (1)

Weight, g/mol:

655.268236

ΔHf, kcal/mol:

-45.92

Dipole, Da:

4.4

IP(EA), eV:

 -8.41(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[3-[[(12aR)-3-methoxy-5-oxo-12,12a-dihydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CN3[C@@H](CC4=C3C=CN=C4)C=N2)OCCCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC8=CC=CC=C8CN7C6=O)OC

DOS

IR

Vibrations