Geometry & MOs

Info

ID:	81669
PubChem CID:	49854991
Reduced:	N2O9C26H38 (1)
Stoich.:	A2B9C26D38 (1)
Weight, g/mol:	428.231122
ΔH_f, kcal/mol:	-348.64
Dipole, Da:	6.33
IP(EA), eV:	-8.94(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoate

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

COC(=O)CC[NH2+][C@H]1CC[C@]2([C@H]3CC4=C5C2([C@H]1OC5=C(C=C4)O)CC[NH+]3CC6CC6)O.C(=O)O.C(=O)O

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

COC(=O)CC[NH2+][C@H]1CC[C@]2([C@H]3CC4=C5C2([C@H]1OC5=C(C=C4)O)CC[NH+]3CC6CC6)O.C(=O)O.C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):