Geometry & MOs

Info

ID:

425861

PubChem CID:

135128362

Reduced:

SN5O7C36H39 (1)

Stoich.:

AB5C7D36E39 (1)

Weight, g/mol:

831.282566

ΔHf, kcal/mol:

-157.17

Dipole, Da:

2.29

IP(EA), eV:

 -8.7(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[3-[(E)-[1,3-benzothiazol-2-yl(phenacyl)hydrazinylidene]methyl]-4-formyloxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC(=O)C2CCC(CC2)C(=O)OC3=CC=C(C=C3)OCCCCCCOC(=O)C=C)/C=N/NC4=NC5=NC=CN=C5S4

DOS

IR

Vibrations