Geometry & MOs

Info

ID:	133595
PubChem CID:	51560250
Reduced:	SO2N5C19H29 (1)
Stoich.:	AB2C5D19E29 (1)
Weight, g/mol:	505.254518
ΔH_f, kcal/mol:	-58.6
Dipole, Da:	2.47
IP(EA), eV:	-8.86(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C2CCCCC2N3C1=NN=C3SCC(=O)N4CCCCCCC4

DOS

IR

Vibrations