Geometry & MOs

Info

ID:	425048
PubChem CID:	135124964
Reduced:	S2O4N5C29H35 (1)
Stoich.:	A2B4C5D29E35 (1)
Weight, g/mol:	594.066618
ΔH_f, kcal/mol:	-78.57
Dipole, Da:	9.96
IP(EA), eV:	-8.78(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-3,6-bis(methylsulfonyl)-6-(trifluoromethyl)-2H-1,4-oxazin-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

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(S3)C)CN4C[C@@H](CC5=C(S4(=O)=O)C=CC=N5)C)C(C)(C)C(=O)O)C)N=N1

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

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(S3)C)CN4C[C@@H](CC5=C(S4(=O)=O)C=CC=N5)C)C(C)(C)C(=O)O)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):