Geometry & MOs

Info

ID:

320184

PubChem CID:

126658577

Reduced:

S7N10O22H26C40 (1)

Stoich.:

A7B10C22D26E40 (1)

Weight, g/mol:

1065.440523

ΔHf, kcal/mol:

-428.2

Dipole, Da:

3.13

IP(EA), eV:

 -8.94(-2.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[3-[(E)-[(4,5-diamino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

C#CSC1=CC(=C(C=C1)NN=C2C(=CC3=C(C=C(C(=C3C2=O)N)N=NC4=C(C5=C(C=C4)C(=O)C(=NNC6=C(C=C(C=C6)N=NC7=CC=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)C(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations