Geometry & MOs

Info

ID:

139606

PubChem CID:

52570315

Reduced:

OCl2N6C20H27 (1)

Stoich.:

AB2C6D20E27 (1)

Weight, g/mol:

375.198048

ΔHf, kcal/mol:

16.89

Dipole, Da:

4.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752767

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclohexyl-4-[2-(4-methylphenyl)sulfanylacetyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)NCCC[NH+]2CCN(CC2)C3=NC=CC=N3

DOS

IR

Vibrations