Geometry & MOs

Info

ID:	47095
PubChem CID:	10529540
Reduced:	BrN2O6C23H25 (1)
Stoich.:	AB2C6D23E25 (1)
Weight, g/mol:	505.171222
ΔH_f, kcal/mol:	-127.25
Dipole, Da:	9.23
IP(EA), eV:	-9.67(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-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

CCO[C@]1([C@@H]([C@@H](C1(C[N+](=O)[O-])O)Br)N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)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

CCO[C@]1([C@@H]([C@@H](C1(C[N+](=O)[O-])O)Br)N2[C@@H]([C@@H](OC2=O)C3=CC=CC=C3)C4=CC=CC=C4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):