Geometry & MOs

Info

ID:	425366
PubChem CID:	135126072
Reduced:	O2N4F5H15C21 (1)
Stoich.:	A2B4C5D15E21 (1)
Weight, g/mol:	437.077632
ΔH_f, kcal/mol:	-212.24
Dipole, Da:	3.45
IP(EA), eV:	-9.62(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4S,6R)-2-amino-4-[5-[(Z)-2-(5-chloropyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazine-6-carboxylate

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(O1)N)C3=C(C=CC(=C3)/C=C(/C4=NC=C(C=C4)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(O1)N)C3=C(C=CC(=C3)/C=C(/C4=NC=C(C=C4)C#N)\F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):