Geometry & MOs

Info

ID:	162968
PubChem CID:	57581078
Reduced:	N4O4F6H26C27 (1)
Stoich.:	A4B4C6D26E27 (1)
Weight, g/mol:	591.18557
ΔH_f, kcal/mol:	-401.71
Dipole, Da:	5.19
IP(EA), eV:	-9.44(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl] acetate

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

CC1=CC=CC=C1[C@H]2[C@@H]3CN(C[C@H]3CO[C@@H]2O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)C5=NC(=O)NN5

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

CC1=CC=CC=C1[C@H]2[C@@H]3CN(C[C@H]3CO[C@@H]2O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)C5=NC(=O)NN5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):