Geometry & MOs

Info

ID:	427612
PubChem CID:	135160590
Reduced:	N3O5C32H45 (1)
Stoich.:	A3B5C32D45 (1)
Weight, g/mol:	483.273321
ΔH_f, kcal/mol:	-195.32
Dipole, Da:	7.66
IP(EA), eV:	-8.62(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]methyl]-2-acetamidoacetamide

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[C@H](C)[C@@H](C(=O)NC[C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)NC(=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[C@H](C)[C@@H](C(=O)NC[C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)NC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):