Geometry & MOs

Info

ID:	133200
PubChem CID:	51492058
Reduced:	ClN2O4H14C18 (1)
Stoich.:	AB2C4D14E18 (1)
Weight, g/mol:	410.215176
ΔH_f, kcal/mol:	-19.16
Dipole, Da:	13.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.059739
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-fluorocyclohexyl)methylsulfanyl]-4-(3-methoxypropyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2[C@H]3[C@@H](C(=O)N=C3[O-])ON2C4=CC=C(C=C4)Cl

DOS

IR

Vibrations