Geometry & MOs

Info

ID:

133335

PubChem CID:

51510634

Reduced:

FSO2N4H19C22 (1)

Stoich.:

ABC2D4E19F22 (1)

Weight, g/mol:

517.308661

ΔHf, kcal/mol:

-4.86

Dipole, Da:

5.16

IP(EA), eV:

 -9.02(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C2=C(C=CC(=C2)C(=O)CSC3=NN=C(N3C4CC4)C5=CC=CC=C5F)NC1=O

DOS

IR

Vibrations