Geometry & MOs

Info

ID:

328028

PubChem CID:

126691786

Reduced:

N2S2O8C32H35 (1)

Stoich.:

A2B2C8D32E35 (1)

Weight, g/mol:

582.320606

ΔHf, kcal/mol:

-230.53

Dipole, Da:

5.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.339964

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[6-(azetidin-1-yl)-2-[[5-(3,5-dimethylphenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyridin-3-yl]-4-methoxyphenyl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

C1CC2=CC3=C(C4=C(C=C5C(=C4)CCCN5CCCS(=O)[O-])OC3C=C2N(C1)CCCS(=O)(=O)O)C6=CC=CC=C6C(=O)O

DOS

IR

Vibrations