Geometry & MOs

Info

ID:	304890
PubChem CID:	124766279
Reduced:	FSN2O6C25H27 (1)
Stoich.:	ABC2D6E25F27 (1)
Weight, g/mol:	498.146072
ΔH_f, kcal/mol:	-245.44
Dipole, Da:	5.12
IP(EA), eV:	-8.64(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,3aR,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-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

COC1=CC(=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)[C@](N2)(CCSC)C(=O)OC)OC

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

COC1=CC(=C(C=C1)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=C(C=C4)F)[C@](N2)(CCSC)C(=O)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):