Geometry & MOs

Info

ID:

88748

PubChem CID:

49956502

Reduced:

SCl2N5C17H18 (1)

Stoich.:

AB2C5D17E18 (1)

Weight, g/mol:

436.109293

ΔHf, kcal/mol:

154.78

Dipole, Da:

4.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.804270

Charge, e:

 0

Chem-info

IUPAC name:

(13E)-16-acetyl-13-[(2-hydroxy-3-methoxyphenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NN=N2)SCCCNCC3=CC=C(C=C3)Cl.[Cl-]

DOS

IR

Vibrations