Geometry & MOs

Info

ID:	79536
PubChem CID:	49825822
Reduced:	N2O3H18C19 (1)
Stoich.:	A2B3C18D19 (1)
Weight, g/mol:	356.110711
ΔH_f, kcal/mol:	-74.55
Dipole, Da:	4.11
IP(EA), eV:	-8.32(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-6,7,8a,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

C1C(C(C2=CC=CC=C2C1O)O)C=C3C4=C(C=CC(=C4)N)NC3=O

DOS

IR

Vibrations