Geometry & MOs

Info

ID:

425059

PubChem CID:

135124998

Reduced:

OF2N3H21C31 (1)

Stoich.:

AB2C3D21E31 (1)

Weight, g/mol:

496.125784

ΔHf, kcal/mol:

77.29

Dipole, Da:

4.94

IP(EA), eV:

 -8.84(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6R)-3-[6-[(Z)-2-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]-2-fluoroethenyl]-3-fluoropyridin-2-yl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

Drug info:

PubChemData

Smile

CC1=C2CNC3=C(C=C(C=C3[C@@]2(C=C(C1=O)C#N)C)C4=C5C=CC=C(C5=NC=C4)F)C6=CC=CC=C6F

DOS

IR

Vibrations