Geometry & MOs

Info

ID:

425103

PubChem CID:

135125177

Reduced:

SF2O4N7C23H23 (1)

Stoich.:

AB2C4D7E23F23 (1)

Weight, g/mol:

402.110374

ΔHf, kcal/mol:

-65.46

Dipole, Da:

4.59

IP(EA), eV:

 -9.36(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NOC(=N1)COC2=NC=C(N=C2)/C(=C/C3=CC(=C(C=C3)F)[C@@]4(C5(CC5)S(=O)(=O)N(C(=N4)N)C)C)/F

DOS

IR

Vibrations