Geometry & MOs

Info

ID:

228798

PubChem CID:

87565811

Reduced:

P2N4O27C69H94 (1)

Stoich.:

A2B4C27D69E94 (1)

Weight, g/mol:

385.162412

ΔHf, kcal/mol:

-1273.9

Dipole, Da:

9.92

IP(EA), eV:

 -9.35(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[(1-methylimidazol-2-yl)methylidene]-4-sulfanylpiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OCC(C)(C)C(=O)OCOP(=O)(C(CCCNC(=O)OCC1=CC=CC=C1)(O)P(=O)(OCOC(=O)C(C)(C)COC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)OCOC(=O)C(C)(C)COC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations