Geometry & MOs

Info

ID:

228985

PubChem CID:

87566672

Reduced:

ClFSN3O3C27H35 (1)

Stoich.:

ABCD3E3F27G35 (1)

Weight, g/mol:

586.094525

ΔHf, kcal/mol:

-124.59

Dipole, Da:

0.72

IP(EA), eV:

 -8.6(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-acetamido-3-[[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiadiazol-4-ylmethylidene)piperidin-4-yl]disulfanyl]propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)CCCCN1C=CC(=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations