Geometry & MOs

Info

ID:	420078
PubChem CID:	135111025
Reduced:	O2S2N3C21H27 (1)
Stoich.:	A2B2C3D21E27 (1)
Weight, g/mol:	302.163043
ΔH_f, kcal/mol:	-22.55
Dipole, Da:	3.2
IP(EA), eV:	-8.81(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carbonyl]phenyl]ethanone

Drug info:

PubChemData

Smile

C1C[C@H]2[C@@](C[C@@H]1N2C3CCOCC3)(CC4=CSC=N4)C(=O)NCC5=CSC=C5

DOS

IR

Vibrations