Geometry & MOs

Info

ID:

299135

PubChem CID:

117672511

Reduced:

NS2O5C32H43 (1)

Stoich.:

AB2C5D32E43 (1)

Weight, g/mol:

783.398247

ΔHf, kcal/mol:

-217.99

Dipole, Da:

7.48

IP(EA), eV:

 -8.89(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-(4-ethylcyclohexyl) 4-O-[4-[4-(4-ethylcyclohexyl)oxycarbonylcyclohexanecarbonyl]oxy-3-(4-oxo-1,3-benzoxazin-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=C4C(=C(C=C3)C)S/C(=C(/C#N)\C(=O)OCCC(C)(C)CO)/S4

DOS

IR

Vibrations