Geometry & MOs

Info

ID:	229613
PubChem CID:	87568173
Reduced:	NO5F6H19C24 (1)
Stoich.:	AB5C6D19E24 (1)
Weight, g/mol:	549.186434
ΔH_f, kcal/mol:	-429.36
Dipole, Da:	8.66
IP(EA), eV:	-8.7(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]pentanoic acid;hydrochloride

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[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)NCC3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

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[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)NCC3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):