Geometry & MOs

Info

ID:

327413

PubChem CID:

126689829

Reduced:

N3O6H37C40 (1)

Stoich.:

A3B6C37D40 (1)

Weight, g/mol:

438.179087

ΔHf, kcal/mol:

-98.09

Dipole, Da:

4.1

IP(EA), eV:

 -8.54(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-hydroxy-2-methoxy-5-methyl-10-(oxan-2-yloxy)-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

Drug info:

PubChemData

Smile

COC1=C(C=C2C=C[C@H]3CC4=CC=CC=C4CN3C(=O)C2=C1)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC8=CC=CC=C8CN7C6=O)OC

DOS

IR

Vibrations