Geometry & MOs

Info

ID:

434585

PubChem CID:

135175260

Reduced:

BrSF2N3O5C32H36 (1)

Stoich.:

ABC2D3E5F32G36 (1)

Weight, g/mol:

791.20514

ΔHf, kcal/mol:

-257.92

Dipole, Da:

4.12

IP(EA), eV:

 -8.93(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[8-[3-(4-bromo-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C([C@H](C(=O)N2C3CCC2CC(C3)N)NS(=O)(=O)C4=CC5=C(C=C4)C=C(C=C5)OC6CCCC6)(F)F)Br

DOS

IR

Vibrations