Geometry & MOs

Info

ID:

228980

PubChem CID:

87566634

Reduced:

ClON8C27H31 (1)

Stoich.:

ABC8D27E31 (1)

Weight, g/mol:

497.155133

ΔHf, kcal/mol:

96.44

Dipole, Da:

9.71

IP(EA), eV:

 -9.06(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[3-[(Z)-[(4R)-1-[(1R)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride

Drug info:

PubChemData

Smile

C1C[C@H](NC1)CC(=O)N2CCN(CC2)C3=C4/C(=C/C=C5C=NN=C5)/NNC4=NC=C3C6=CC=CC=C6.Cl

DOS

IR

Vibrations