Geometry & MOs

Info

ID:

297950

PubChem CID:

117636631

Reduced:

OSF3N8C32H37 (1)

Stoich.:

ABC3D8E32F37 (1)

Weight, g/mol:

549.088294

ΔHf, kcal/mol:

-99.17

Dipole, Da:

4.95

IP(EA), eV:

 -8.88(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-chloro-4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CCC(=O)N1CCN(CC1)CCN2C3=C(C=C(C=C3)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F)C=C2C#N

DOS

IR

Vibrations