Geometry & MOs

Info

ID:	133000
PubChem CID:	51460177
Reduced:	OSN6C21H26 (1)
Stoich.:	ABC6D21E26 (1)
Weight, g/mol:	433.251147
ΔH_f, kcal/mol:	37.2
Dipole, Da:	6.92
IP(EA), eV:	-8.77(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=O)C2CCCCC2N3C1=NN=C3SCC4=CN5C=C(C=CC5=N4)C

DOS

IR

Vibrations