Geometry & MOs

Info

ID:

177572

PubChem CID:

76199742

Reduced:

SN2O4C27H36 (1)

Stoich.:

AB2C4D27E36 (1)

Weight, g/mol:

493.261043

ΔHf, kcal/mol:

-98.88

Dipole, Da:

7.16

IP(EA), eV:

 -8.88(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[8-(cyclohexen-1-yl)-2-(1-hydroxypropan-2-yl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CCCN(C)CC1C(CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3=CC=CC=C3)C(C)CO)C

DOS

IR

Vibrations