Geometry & MOs

Info

ID:

15689

PubChem CID:

447393

Reduced:

SN2O3C13H15 (2)

Stoich.:

AB2C3D13E15 (2)

Weight, g/mol:

558.160677

ΔHf, kcal/mol:

-159.28

Dipole, Da:

5.68

IP(EA), eV:

 -9.18(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2S)-1-[[(3R,4S)-3-hydroxy-1-pyridin-2-ylsulfonyl-3-sulfanyl-4,7-dihydro-2H-azepin-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@H]1C=CCN(C[C@@]1(O)S)S(=O)(=O)C2=CC=CC=N2)NC(=O)C3=CC4=CC=CC=C4O3

DOS

IR

Vibrations