Geometry & MOs

Info

ID:

304443

PubChem CID:

124597469

Reduced:

BrSN2O4H25C35 (1)

Stoich.:

ABC2D4E25F35 (1)

Weight, g/mol:

631.177707

ΔHf, kcal/mol:

3.81

Dipole, Da:

2.56

IP(EA), eV:

 -8.56(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11S,14Z)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-11-(4-methoxyphenyl)-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

C1CC2=C(C3=CC=CC=C31)N=C4N([C@@H]2C5=CC=C(C=C5)Br)C(=O)/C(=C\C6=CC=C(C=C6)OCC7=CC8=C(C=C7)OCO8)/S4

DOS

IR

Vibrations