Geometry & MOs

Info

ID:	361648
PubChem CID:	127303980
Reduced:	OSN5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	356.221226
ΔH_f, kcal/mol:	50.79
Dipole, Da:	2.77
IP(EA), eV:	-8.75(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

Drug info:

PubChemData

Smile

CC1=C2C(=C(SC2=NC=C1)C(=O)N3CCC(CC3)C4=NN=CN4C5CC5)C

DOS

IR

Vibrations