Geometry & MOs

Info

ID:	146581
PubChem CID:	53707932
Reduced:	ClN3O3F7H29C31 (1)
Stoich.:	AB3C3D7E29F31 (1)
Weight, g/mol:	682.470958
ΔH_f, kcal/mol:	-432.99
Dipole, Da:	3.94
IP(EA), eV:	-9.25(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(4R,4aR,7aS,12bS)-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl]-N-(cyclohexylmethyl)-11-phenylundecanamide

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

C[C@@H]1CN([C@H](CN1C(=O)COC2=C(C=C(C=C2)Cl)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F)C)CC4=CC=C(C=C4)F

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

C[C@@H]1CN([C@H](CN1C(=O)COC2=C(C=C(C=C2)Cl)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F)C)CC4=CC=C(C=C4)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):