Geometry & MOs

Info

ID:

426160

PubChem CID:

135141579

Reduced:

O5C36H46 (1)

Stoich.:

A5B36C46 (1)

Weight, g/mol:

431.101623

ΔHf, kcal/mol:

-200.03

Dipole, Da:

3.13

IP(EA), eV:

 -8.69(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-[3-[(1R,5S,6S)-3-amino-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCCCC(CCOC1=C(C=C(C=C1)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)CC)CCOC(=O)C(=C)C)(CO)CO

DOS

IR

Vibrations