Geometry & MOs

Info

ID:

377122

PubChem CID:

134223160

Reduced:

SN3O16C58H63 (1)

Stoich.:

AB3C16D58E63 (1)

Weight, g/mol:

1233.435163

ΔHf, kcal/mol:

-484.13

Dipole, Da:

7.97

IP(EA), eV:

 -8.5(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxy)-3-(3-prop-2-enoyloxypropanoyloxy)butoxy]benzoyl]oxyphenyl]ethyl 4-[4-(4-prop-2-enoyloxybutoxy)-3-(3-prop-2-enoyloxypropanoyloxy)butoxy]benzoate

Drug info:

PubChemData

Smile

C=CC(=O)OCCCCOCC(CCOC1=CC=C(C=C1)C(=O)OCCC2=CC(=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCC(COCCCCOC(=O)C=C)OC(=O)C=C)/C=N/NC4=NC5=CC=CC=C5S4)OC(=O)C=C

DOS

IR

Vibrations