Geometry & MOs

Info

ID:	133338
PubChem CID:	51510645
Reduced:	N3O4C23H29 (1)
Stoich.:	A3B4C23D29 (1)
Weight, g/mol:	404.260983
ΔH_f, kcal/mol:	-146.76
Dipole, Da:	5.97
IP(EA), eV:	-8.54(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2R)-butan-2-yl]cyclohexyl]-1-propan-2-ylsulfanyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1COCCN1CC2=CC=CC=C2CNC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O

DOS

IR

Vibrations