Geometry & MOs

Info

ID:

425190

PubChem CID:

135125470

Reduced:

N2O3C28H32 (1)

Stoich.:

A2B3C28D32 (1)

Weight, g/mol:

598.151113

ΔHf, kcal/mol:

-110.13

Dipole, Da:

2.49

IP(EA), eV:

 -8.56(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4aR,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C1N=CC=C2)C3=CC4=C(C=C3)OC5(CC4)CCN(CC5)C(=O)OC(C)(C)C

DOS

IR

Vibrations