Geometry & MOs

Info

ID:	425113
PubChem CID:	135125191
Reduced:	FSO2N3C13H16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	559.05185
ΔH_f, kcal/mol:	-73.59
Dipole, Da:	3.45
IP(EA), eV:	-9.25(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,5S,6R)-5-[5-[(Z)-2-(5-bromopyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide

Drug info:

PubChemData

Smile

CC1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)C=C)F

DOS

IR

Vibrations