Geometry & MOs

Info

ID:	425402
PubChem CID:	135126198
Reduced:	SF3N4O4C24H29 (1)
Stoich.:	AB3C4D4E24F29 (1)
Weight, g/mol:	471.117667
ΔH_f, kcal/mol:	-295.99
Dipole, Da:	7.92
IP(EA), eV:	-8.72(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid

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

C1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)CN4CCC(CC4)O

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

C1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)CN4CCC(CC4)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):