Geometry & MOs

Info

ID:

304444

PubChem CID:

124597565

Reduced:

SN3O6H29C36 (1)

Stoich.:

AB3C6D29E36 (1)

Weight, g/mol:

632.09806

ΔHf, kcal/mol:

-13.34

Dipole, Da:

7.06

IP(EA), eV:

 -8.64(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11S,14Z)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2C3=C(C4=CC=CC=C4CC3)N=C5N2C(=O)/C(=C/C6=CC(=C(C=C6[N+](=O)[O-])OCC7=CC=CC=C7)OC)/S5

DOS

IR

Vibrations