Geometry & MOs

Info

ID:

173471

PubChem CID:

75642254

Reduced:

SF3N3O5C13H13 (1)

Stoich.:

AB3C3D5E13F13 (1)

Weight, g/mol:

431.235497

ΔHf, kcal/mol:

-308.72

Dipole, Da:

0.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.066699

Charge, e:

 0

Chem-info

IUPAC name:

N-(cyclohexylmethyl)-2-[(5-oxo-4-prop-2-enyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

CN1CC(C(=O)N(C1=O)C)S(=O)(=O)[N-]C2=CC=C(C=C2)OC(F)(F)F

DOS

IR

Vibrations