Geometry & MOs

Info

ID:

327442

PubChem CID:

126689917

Reduced:

FON4C25H29 (1)

Stoich.:

ABC4D25E29 (1)

Weight, g/mol:

745.311163

ΔHf, kcal/mol:

-33.11

Dipole, Da:

5.47

IP(EA), eV:

 -8.31(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[2-[2-[[(6aS)-2-methoxy-5-methyl-6,14-dioxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethylamino]ethoxy]-2-methoxy-5-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepine-6,14-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)N)OCC4CC5(C4)CCCCC5)F

DOS

IR

Vibrations