Geometry & MOs

Info

ID:	304631
PubChem CID:	124765999
Reduced:	NO4C13H14 (2)
Stoich.:	AB4C13D14 (2)
Weight, g/mol:	496.184566
ΔH_f, kcal/mol:	-266.01
Dipole, Da:	6.83
IP(EA), eV:	-8.51(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,3S,3aR,6aR)-5-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-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

CCC[C@]1([C@H]2[C@@H]([C@H](N1)C3=C(C=C(C=C3)OC)OC)C(=O)N(C2=O)C4=CC5=C(C=C4)OCO5)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

CCC[C@]1([C@H]2[C@@H]([C@H](N1)C3=C(C=C(C=C3)OC)OC)C(=O)N(C2=O)C4=CC5=C(C=C4)OCO5)C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):