Geometry & MOs

Info

ID:

425160

PubChem CID:

135125376

Reduced:

N2O3C24H24 (1)

Stoich.:

A2B3C24D24 (1)

Weight, g/mol:

518.158804

ΔHf, kcal/mol:

-85.08

Dipole, Da:

2.64

IP(EA), eV:

 -8.89(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-1-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=CC(=C2)C3=CC4=C(C=C3)OC5(CC4)CCN(CC5)C(=O)O)C=N1

DOS

IR

Vibrations