Geometry & MOs

Info

ID:	175202
PubChem CID:	75866375
Reduced:	SO3N5C21H23 (1)
Stoich.:	AB3C5D21E23 (1)
Weight, g/mol:	431.235497
ΔH_f, kcal/mol:	-31.47
Dipole, Da:	2.81
IP(EA), eV:	-9.19(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methylcyclohexyl)-1-(2-oxoazepan-3-yl)sulfanyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NCC2=CC=C(C=C2)C(=O)OC)C3=CC=NC=C3

DOS

IR

Vibrations