Geometry & MOs

Info

ID:	304410
PubChem CID:	124585057
Reduced:	O2F3N5C30H40 (1)
Stoich.:	A2B3C5D30E40 (1)
Weight, g/mol:	619.94392
ΔH_f, kcal/mol:	-221.07
Dipole, Da:	3.87
IP(EA), eV:	-8.92(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-ethyl 6-O-methyl (3S,8E)-7-amino-3-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

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

CCO[C@@H]1CC2=C([C@H]1N3CCN(C[C@H]3C)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C)C=CC(=C2)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

CCO[C@@H]1CC2=C([C@H]1N3CCN(C[C@H]3C)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C)C=CC(=C2)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):