Geometry & MOs

Info

ID:	127711
PubChem CID:	51012591
Reduced:	F3H5C9 (2)
Stoich.:	A3B5C9 (2)
Weight, g/mol:	414.16383
ΔH_f, kcal/mol:	-245.87
Dipole, Da:	5.99
IP(EA), eV:	-9.72(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,5S,7S)-3-[(1S,5R,7S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-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

C1=CC=C2[C@@H]3C=C[C@@H](C2=C1)C4=CC(=C(C=C34)C(F)(F)F)C(F)(F)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

C1=CC=C2[C@@H]3C=C[C@@H](C2=C1)C4=CC(=C(C=C34)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):