Geometry & MOs

Info

ID:	421157
PubChem CID:	135115485
Reduced:	OF3N4C19H21 (1)
Stoich.:	AB3C4D19E21 (1)
Weight, g/mol:	361.109627
ΔH_f, kcal/mol:	-154.31
Dipole, Da:	3.43
IP(EA), eV:	-8.86(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5S)-9-(1,3-benzothiazole-5-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

C1CC2(CCC3=CN=C(N=C32)N)CN(C1)CC4=CC(=CC=C4)OC(F)(F)F

DOS

IR

Vibrations