Geometry & MOs

Info

ID:	329451
PubChem CID:	126736868
Reduced:	ClN2F4O5C34H45 (1)
Stoich.:	AB2C4D5E34F45 (1)
Weight, g/mol:	747.28289
ΔH_f, kcal/mol:	-451.93
Dipole, Da:	3.67
IP(EA), eV:	-8.89(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[1-[(3R,4R)-3-fluoro-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid;dihydrochloride

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

CC(C)(C)N1C[C@H]([C@@](C1)(C(=O)N2CCC(CC2)C3=C(C=C(C=C3)C(F)(F)F)OCCC(C)(C)C(=O)O)F)C4=CC=C(C=C4)OC.Cl

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

CC(C)(C)N1C[C@H]([C@@](C1)(C(=O)N2CCC(CC2)C3=C(C=C(C=C3)C(F)(F)F)OCCC(C)(C)C(=O)O)F)C4=CC=C(C=C4)OC.Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):