Geometry & MOs

Info

ID:	420498
PubChem CID:	135113485
Reduced:	O3N8C26H34 (1)
Stoich.:	A3B8C26D34 (1)
Weight, g/mol:	354.124943
ΔH_f, kcal/mol:	-34.59
Dipole, Da:	5.75
IP(EA), eV:	-8.88(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)CC4=C(N=CC=C4)N

DOS

IR

Vibrations