Geometry & MOs

Info

ID:	426348
PubChem CID:	135143545
Reduced:	FSN2O4C20H33 (1)
Stoich.:	ABC2D4E20F33 (1)
Weight, g/mol:	606.08603
ΔH_f, kcal/mol:	-239.24
Dipole, Da:	6.54
IP(EA), eV:	-10.2(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-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

CC(C)C(C)(/C=C/[C@@]1(CS(=O)(=O)C2(CCC2)C(=N1)NC(=O)OC(C)(C)C)C)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

CC(C)C(C)(/C=C/[C@@]1(CS(=O)(=O)C2(CCC2)C(=N1)NC(=O)OC(C)(C)C)C)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):