Geometry & MOs

Info

ID:

322844

PubChem CID:

126671446

Reduced:

ClS2O5N11C54H58 (1)

Stoich.:

AB2C5D11E54F58 (1)

Weight, g/mol:

392.282764

ΔHf, kcal/mol:

-25.4

Dipole, Da:

10.12

IP(EA), eV:

 -9.22(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5S)-1-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]-2,4,5-trimethylpiperazine

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=NC=CC(=C5)C6=CN(N=C6)C(C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)O)C(C)(C)C)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations