Geometry & MOs

Info

ID:

160586

PubChem CID:

57389136

Reduced:

SN5O6C39H44 (1)

Stoich.:

AB5C6D39E44 (1)

Weight, g/mol:

444.171893

ΔHf, kcal/mol:

-145.66

Dipole, Da:

4.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.818185

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl 4-[5-(6-methylsulfonylpyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCC(=O)NC3=CC=C(S3)CNC[C@@H](C4=C5C=CC(=O)NC5=C(C=C4)O)O)C6=CC=CC=C6)C

DOS

IR

Vibrations