Geometry & MOs

Info

ID:

228746

PubChem CID:

87565660

Reduced:

ON3F7H24C26 (1)

Stoich.:

AB3C7D24E26 (1)

Weight, g/mol:

485.178456

ΔHf, kcal/mol:

-347.89

Dipole, Da:

4.76

IP(EA), eV:

 -9.75(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(Z)-[(4R)-4-acetylsulfanyl-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)[C@@H](CCC2=CN=C(C=C2)C(F)(F)F)NC(C3=CC=CC=C3)C(=O)NCC(F)(F)F)F

DOS

IR

Vibrations