Geometry & MOs

Info

ID:

80316

PubChem CID:

49834028

Reduced:

ClNO2C16H16 (2)

Stoich.:

ABC2D16E16 (2)

Weight, g/mol:

441.181232

ΔHf, kcal/mol:

-121.82

Dipole, Da:

3.83

IP(EA), eV:

 -8.81(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[(4-carbamoyl-3-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)(CO)COC2=CC=C(C=C2)[C@H]3C4=C(CCN3C(=O)OC5=CC=C(C=C5)Cl)C6=C(N4)C=CC(=C6)Cl

DOS

IR

Vibrations