Geometry & MOs

Info

ID:

322165

PubChem CID:

126669040

Reduced:

S2N11O21C78H102 (1)

Stoich.:

A2B11C21D78E102 (1)

Weight, g/mol:

463.06781

ΔHf, kcal/mol:

-844.98

Dipole, Da:

6.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.749850

Charge, e:

 0

Chem-info

IUPAC name:

[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentoxy] thiohypoiodite

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)N[C@H](CCC(=O)O)C(=O)O)CCCCS(=O)(=O)O)C

DOS

IR

Vibrations