Geometry & MOs

Info

ID:

312827

PubChem CID:

126608985

Reduced:

ClN9O14C57H80 (1)

Stoich.:

AB9C14D57E80 (1)

Weight, g/mol:

444.17731

ΔHf, kcal/mol:

-479.54

Dipole, Da:

15.51

IP(EA), eV:

 -8.25(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)C)Cl)N(C(=O)C[C@@H](C4(C1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCN(CCO)C(=O)CN(CCO)C(=O)CNC(=O)CCN5C6=CC=CC=C6C=C5CN(C)NC)C)\C)OC)(NC(=O)O2)O

DOS

IR

Vibrations