Geometry & MOs

Info

ID:

135567

PubChem CID:

51894100

Reduced:

SN4O5C17H19 (1)

Stoich.:

AB4C5D17E19 (1)

Weight, g/mol:

379.156577

ΔHf, kcal/mol:

-114.45

Dipole, Da:

4.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.782927

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9R)-11-(1-methylsulfonylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

CCCC1=CC(=O)N(C=N1)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N=C(C)[O-]

DOS

IR

Vibrations