Geometry & MOs

Info

ID:	304921
PubChem CID:	124766315
Reduced:	FN2S2O4C21H21 (1)
Stoich.:	AB2C2D4E21F21 (1)
Weight, g/mol:	448.092678
ΔH_f, kcal/mol:	-137.51
Dipole, Da:	2.62
IP(EA), eV:	-8.67(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,3aR,6aS)-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-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

COC(=O)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC=C(C=C4)F)CCSC

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

COC(=O)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=CS3)C(=O)N(C2=O)C4=CC=C(C=C4)F)CCSC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):