Geometry & MOs

Info

ID:

320899

PubChem CID:

126664220

Reduced:

S5N9O26C74H98 (1)

Stoich.:

A5B9C26D74E98 (1)

Weight, g/mol:

351.107519

ΔHf, kcal/mol:

-1036.82

Dipole, Da:

15.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.648277

Charge, e:

 0

Chem-info

IUPAC name:

2-cyclohexyl-N-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CCN(C)CCN(C)CCNC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)CCCCS(=O)(=O)O)C

DOS

IR

Vibrations