Geometry & MOs

Info

ID:	132961
PubChem CID:	51453911
Reduced:	FS2O3N4H22C23 (1)
Stoich.:	AB2C3D4E22F23 (1)
Weight, g/mol:	463.225326
ΔH_f, kcal/mol:	-55.3
Dipole, Da:	16.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759309
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC(=O)N3C(=CSC3=N2)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC(=C5)F

DOS

IR

Vibrations