Geometry & MOs

Info

ID:

229602

PubChem CID:

87568127

Reduced:

O2N5F6H17C20 (1)

Stoich.:

A2B5C6D17E20 (1)

Weight, g/mol:

563.202084

ΔHf, kcal/mol:

-312.89

Dipole, Da:

5.66

IP(EA), eV:

 -8.91(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=NC3=C(C=C2)C(=NC(=N3)N)NCCCCOC(=O)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations