Geometry & MOs

Info

ID:	304635
PubChem CID:	124766003
Reduced:	SN2O6C26H28 (1)
Stoich.:	AB2C6D26E28 (1)
Weight, g/mol:	496.166808
ΔH_f, kcal/mol:	-198.12
Dipole, Da:	1.3
IP(EA), eV:	-8.69(-0.54)
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-(2-methylphenyl)-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

CC1=CC=CC=C1[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC5=C(C=C4)OCCO5)[C@](N2)(CCSC)C(=O)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

CC1=CC=CC=C1[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC5=C(C=C4)OCCO5)[C@](N2)(CCSC)C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):