Geometry & MOs

Info

ID:

436865

PubChem CID:

135212407

Reduced:

ClF3O3N6H26C29 (1)

Stoich.:

AB3C3D6E26F29 (1)

Weight, g/mol:

462.237939

ΔHf, kcal/mol:

-151.44

Dipole, Da:

3.17

IP(EA), eV:

 -9.45(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4S)-7-[[methyl-(4-methyl-5-oxo-2H-furan-3-yl)amino]methyl]-4-[methyl(5H-tetrazolo[5,1-a]isoindol-7-ylmethyl)amino]bicyclo[4.1.0]heptane-1-carbaldehyde

Drug info:

PubChemData

Smile

CC1(CC=CC=C1Cl)[C@@H](C(=O)NC2CC(C2)(F)F)N(C3=CC(=CC=C3)F)C(=O)[C@@H]4CNC(=O)N4C5=NC=CC(=C5)C#N

DOS

IR

Vibrations