Geometry & MOs

Info

ID:

304442

PubChem CID:

124596984

Reduced:

ON5C17H23 (1)

Stoich.:

AB5C17D23 (1)

Weight, g/mol:

648.07184

ΔHf, kcal/mol:

28.7

Dipole, Da:

10.77

IP(EA), eV:

 -8.6(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11R,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-11-(4-bromophenyl)-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

CN(C)C1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)CN3C=CN=N3

DOS

IR

Vibrations