Geometry & MOs

Info

ID:

425406

PubChem CID:

135126207

Reduced:

BrFSN2O3H18C20 (1)

Stoich.:

ABCD2E3F18G20 (1)

Weight, g/mol:

549.13702

ΔHf, kcal/mol:

-89.06

Dipole, Da:

6.11

IP(EA), eV:

 -9.36(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H](OC[C@@]2(N=C(S1)C3=CC=CC=C3C(=O)N)C4=C(C=CC(=C4)Br)F)CO

DOS

IR

Vibrations