Geometry & MOs

Info

ID:	422014
PubChem CID:	135117013
Reduced:	SO2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	322.132885
ΔH_f, kcal/mol:	-0.47
Dipole, Da:	5.01
IP(EA), eV:	-9.74(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5S)-9-(4-fluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CO1)NC(=O)C2=CSC(=N2)CC3=CC=CC=C3)CC4=CC=NC=C4

DOS

IR

Vibrations