Geometry & MOs

Info

ID:

425246

PubChem CID:

135125637

Reduced:

SF2O3N5C25H25 (1)

Stoich.:

AB2C3D5E25F25 (1)

Weight, g/mol:

455.02564

ΔHf, kcal/mol:

-91.78

Dipole, Da:

8.02

IP(EA), eV:

 -9.55(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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-amine

Drug info:

PubChemData

Smile

CC1(C(=NC(CS1(=O)=O)(C)C2=C(N=CC(=C2)C=C(C3=CN=C(C=N3)OCC4=CC=CC=C4)F)F)N)C

DOS

IR

Vibrations