Geometry & MOs

Info

ID:	425493
PubChem CID:	135126543
Reduced:	SO2N4F5H19C28 (1)
Stoich.:	AB2C4D5E19F28 (1)
Weight, g/mol:	427.127838
ΔH_f, kcal/mol:	-183.87
Dipole, Da:	7.76
IP(EA), eV:	-9.13(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-amine

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@@H]2[C@H](OC[C@@]2(N=C(S1)NC(=O)C3=CC=CC=C3)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)C#N)\F)F)C(F)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1[C@@H]2[C@H](OC[C@@]2(N=C(S1)NC(=O)C3=CC=CC=C3)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)C#N)\F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):