Geometry & MOs

Info

ID:	193630
PubChem CID:	78415944
Reduced:	FOSN5C19H24 (1)
Stoich.:	ABCD5E19F24 (1)
Weight, g/mol:	401.16856
ΔH_f, kcal/mol:	-35.7
Dipole, Da:	9.29
IP(EA), eV:	-9.14(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2NC3CCCCC3C(=O)N2)C4=CC=C(C=C4)F

DOS

IR

Vibrations