Geometry & MOs

Info

ID:

309749

PubChem CID:

126557018

Reduced:

FO2N5H24C33 (1)

Stoich.:

AB2C5D24E33 (1)

Weight, g/mol:

467.122752

ΔHf, kcal/mol:

99.5

Dipole, Da:

12.61

IP(EA), eV:

 -8.51(-1.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5R)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-diene-1-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NC=CC3=N/C(=C\4/C5=C(C=CC(=C5)C6=CC(=CN=C6)OCC7=CC=CC=C7)NN4)/C=C32)F

DOS

IR

Vibrations