Geometry & MOs

Info

ID:	157002
PubChem CID:	56404835
Reduced:	FON3C21H30 (1)
Stoich.:	ABC3D21E30 (1)
Weight, g/mol:	449.144299
ΔH_f, kcal/mol:	-71.06
Dipole, Da:	8.74
IP(EA), eV:	-8.81(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[[3-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CCC(C)(C)C(=O)N(C)CCCCCC1=CC(=NN1)C2=CC=C(C=C2)F

DOS

IR

Vibrations