Geometry & MOs

Info

ID:

444794

PubChem CID:

135263551

Reduced:

ClPSF4N6O9H40C41 (1)

Stoich.:

ABCD4E6F9G40H41 (1)

Weight, g/mol:

736.12134

ΔHf, kcal/mol:

-386.84

Dipole, Da:

7.82

IP(EA), eV:

 -9.09(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;(2,6-dibromo-4-cyanophenyl) octanoate

Drug info:

PubChemData

Smile

CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C.CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O

DOS

IR

Vibrations