Geometry & MOs

Info

ID:

132662

PubChem CID:

51395335

Reduced:

SO2N5C24H37 (1)

Stoich.:

AB2C5D24E37 (1)

Weight, g/mol:

505.152608

ΔHf, kcal/mol:

-62.23

Dipole, Da:

6.42

IP(EA), eV:

 -8.9(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-chloro-5-(trifluoromethyl)cyclohexyl]-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]acetamide

Drug info:

PubChemData

Smile

CC[C@@H](C)C1CCC(CC1)NC(=O)CSC2=NN=C3N2C4CCCCC4C(=O)N3CC=C

DOS

IR

Vibrations