Geometry & MOs

Info

ID:

229376

PubChem CID:

87567499

Reduced:

ClFSN3O4C23H29 (1)

Stoich.:

ABCD3E4F23G29 (1)

Weight, g/mol:

497.155133

ΔHf, kcal/mol:

-183.13

Dipole, Da:

5.27

IP(EA), eV:

 -8.81(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CN(CC[C@H]2S)[C@@H](C3=CC=CC=C3F)C(=O)OC.Cl

DOS

IR

Vibrations