Geometry & MOs

Info

ID:	308201
PubChem CID:	125317248
Reduced:	ClSN3O8C28H30 (1)
Stoich.:	ABC3D8E28F30 (1)
Weight, g/mol:	381.230394
ΔH_f, kcal/mol:	-303.01
Dipole, Da:	3.1
IP(EA), eV:	-8.71(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,3aS,4aR,5R,8aR,9aS)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

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

CC(=O)N[C@H]1[C@@H]([C@H]([C@H](O[C@H]1SC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl)COC(=O)C)OC(=O)C)OC(=O)C

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

CC(=O)N[C@H]1[C@@H]([C@H]([C@H](O[C@H]1SC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl)COC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):