Geometry & MOs

Info

ID:	416916
PubChem CID:	135090780
Reduced:	O2N4C19H26 (1)
Stoich.:	A2B4C19D26 (1)
Weight, g/mol:	311.141596
ΔH_f, kcal/mol:	-47.25
Dipole, Da:	3.42
IP(EA), eV:	-8.89(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCC1=C(N(N=C1C)CC(=O)N2C[C@H]([C@@H](C2)O)CC3=CC=NC=C3)C

DOS

IR

Vibrations