Geometry & MOs

Info

ID:	49472
PubChem CID:	11533070
Reduced:	ClSO6C24H27 (1)
Stoich.:	ABC6D24E27 (1)
Weight, g/mol:	442.243185
ΔH_f, kcal/mol:	-211.84
Dipole, Da:	0.73
IP(EA), eV:	-9.1(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(2S,3R,4S)-3-hydroxy-2,4-dimethyl-3-phenylpiperidin-1-yl]methanone

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

CCS[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)CCl

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

CCS[C@H]1[C@@H]([C@H]([C@@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)CCl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):