Geometry & MOs

Info

ID:

1105

PubChem CID:

3793

Reduced:

Cl2O4N8C35H38 (1)

Stoich.:

A2B4C8D35E38 (1)

Weight, g/mol:

704.239307

ΔHf, kcal/mol:

-21.62

Dipole, Da:

5.09

IP(EA), eV:

 -8.17(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

DOS

IR

Vibrations