Geometry & MOs

Info

ID:

322959

PubChem CID:

126671647

Reduced:

ClN10O11C58H71 (1)

Stoich.:

AB10C11D58E71 (1)

Weight, g/mol:

447.249747

ΔHf, kcal/mol:

-342.26

Dipole, Da:

9.31

IP(EA), eV:

 -8.07(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-methyl-4-[[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine

Drug info:

PubChemData

Smile

CC1=C(NC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)OCCCOCOCCOCCCOCC(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CO7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations