Geometry & MOs

Info

ID:	162967
PubChem CID:	57581066
Reduced:	NO4F6C26H27 (1)
Stoich.:	AB4C6D26E27 (1)
Weight, g/mol:	584.185824
ΔH_f, kcal/mol:	-465.79
Dipole, Da:	2.3
IP(EA), eV:	-9.59(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carbonyl]-1,2-dihydro-1,2,4-triazol-3-one

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)CO

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)CO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):