Geometry & MOs

Info

ID:

138250

PubChem CID:

52333574

Reduced:

ClON4H13C18 (1)

Stoich.:

ABC4D13E18 (1)

Weight, g/mol:

486.06914

ΔHf, kcal/mol:

86.31

Dipole, Da:

4.9

IP(EA), eV:

 -9.4(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,10S,11R)-11-(4-bromophenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,13,15-hexaene

Drug info:

PubChemData

Smile

C1[C@H]2[C@@H](N3C(=NC=N3)N=C2C4=CC=CC=C4O1)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations