Geometry & MOs

Info

ID:

177559

PubChem CID:

76199445

Reduced:

FSN2O6C29H33 (1)

Stoich.:

ABC2D6E29F33 (1)

Weight, g/mol:

531.220321

ΔHf, kcal/mol:

-231.95

Dipole, Da:

10.17

IP(EA), eV:

 -9.17(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-1-[[2-(1-hydroxypropan-2-yl)-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea

Drug info:

PubChemData

Smile

CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)OC1CN(C)CC4=CC=CC=C4C(=O)O)C(C)CO

DOS

IR

Vibrations