Geometry & MOs

Info

ID:

84417

PubChem CID:

49866341

Reduced:

FN4O6H29C31 (1)

Stoich.:

AB4C6D29E31 (1)

Weight, g/mol:

622.203919

ΔHf, kcal/mol:

-131.16

Dipole, Da:

5.82

IP(EA), eV:

 -8.59(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-2-methoxy-3-[3-[2-methoxy-5-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)F)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CCCN6C5=O)OC

DOS

IR

Vibrations