Geometry & MOs

Info

ID:	229283
PubChem CID:	87567327
Reduced:	ON3F6C26H37 (1)
Stoich.:	AB3C6D26E37 (1)
Weight, g/mol:	577.217734
ΔH_f, kcal/mol:	-377.92
Dipole, Da:	6.99
IP(EA), eV:	-8.27(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]pentanoate;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

CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N(C)C(C)C

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

CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N(C)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):