Geometry & MOs

Info

ID:

427848

PubChem CID:

135164297

Reduced:

O3C19H26 (1)

Stoich.:

A3B19C26 (1)

Weight, g/mol:

670.27828

ΔHf, kcal/mol:

-127.11

Dipole, Da:

9.66

IP(EA), eV:

-9.62(-0.18)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

4-[[(3S,5S)-5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]piperidine-2-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C/C(=C/C(=C/C(=O)O)/OC)/C(=C)C12CC3CC(C1)CC(C3)C2

DOS

IR

Vibrations