Geometry & MOs

Info

ID:

84416

PubChem CID:

49866337

Reduced:

N3O11C43H57 (1)

Stoich.:

A3B11C43D57 (1)

Weight, g/mol:

572.207113

ΔHf, kcal/mol:

-439.13

Dipole, Da:

9.72

IP(EA), eV:

 -8.98(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@H]3[C@H](C(OC4=C3C5=C(C=C4)C(=O)C=C(O5)N6CCN(CC6)CCCN(C)C)(C)C)OC(=O)[C@]78CC[C@](C7(C)C)(C(=O)O8)C

DOS

IR

Vibrations