Geometry & MOs

Info

ID:

425195

PubChem CID:

135125498

Reduced:

N2O2C21H24 (1)

Stoich.:

A2B2C21D24 (1)

Weight, g/mol:

606.121643

ΔHf, kcal/mol:

-55.19

Dipole, Da:

3.75

IP(EA), eV:

 -8.78(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyridin-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

CCC(=O)N1CCC2(CCC3=C(O2)C=CC(=C3)C4=CN=CC=C4)CC1

DOS

IR

Vibrations