Geometry & MOs

Info

ID:	304732
PubChem CID:	124766106
Reduced:	SO5N6C24H30 (1)
Stoich.:	AB5C6D24E30 (1)
Weight, g/mol:	520.130422
ΔH_f, kcal/mol:	-88.01
Dipole, Da:	3.64
IP(EA), eV:	-8.86(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-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

CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(C[C@@H]3CCCO3)[C@@H](C4=CC=CS4)C(=O)NC[C@H]5CCCO5

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=C(O1)C2=NN(N=N2)CC(=O)N(C[C@@H]3CCCO3)[C@@H](C4=CC=CS4)C(=O)NC[C@H]5CCCO5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):