Geometry & MOs

Info

ID:	151385
PubChem CID:	53801175
Reduced:	O3C18H20 (1)
Stoich.:	A3B18C20 (1)
Weight, g/mol:	334.193966
ΔH_f, kcal/mol:	-76.07
Dipole, Da:	5.09
IP(EA), eV:	-9.15(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylsulfanyl-N-(2-pyrrolidin-1-ylethyl)-5,6,7,8,8a,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazolin-5-amine

Drug info:

PubChemData

Smile

CC[C@@H](C1=CC=CC=C1)C2=C(C(=COC2=O)O)CCC=C

DOS

IR

Vibrations