Geometry & MOs

Info

ID:

327417

PubChem CID:

126689839

Reduced:

OC9H17 (2)

Stoich.:

AB9C17 (2)

Weight, g/mol:

725.321334

ΔHf, kcal/mol:

-158.0

Dipole, Da:

3.38

IP(EA), eV:

 -9.29(2.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[4-(propan-2-ylamino)phenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

Drug info:

PubChemData

Smile

CC(C)(C)C[C@H]1CCC(O1)CC(C)(C)C[C@@H]2CCCO2

DOS

IR

Vibrations