Geometry & MOs

Info

ID:

434754

PubChem CID:

135175642

Reduced:

SF2N2O7C44H56 (1)

Stoich.:

AB2C2D7E44F56 (1)

Weight, g/mol:

801.302606

ΔHf, kcal/mol:

-398.61

Dipole, Da:

6.56

IP(EA), eV:

 -8.88(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[8-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1CCC(CC1)OC2=CC=C(C=C2)C(C(C(=O)C3C4CCC3CC(C4)NC(=O)OC(C)(C)C)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC7CCCC7)(F)F

DOS

IR

Vibrations