Geometry & MOs

Info

ID:	417857
PubChem CID:	135102916
Reduced:	SN6O6C31H38 (1)
Stoich.:	AB6C6D31E38 (1)
Weight, g/mol:	354.124943
ΔH_f, kcal/mol:	-157.79
Dipole, Da:	4.91
IP(EA), eV:	-8.85(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2C=C(C=C1)OCCCN3C=C(CN(CCCNC(=O)[C@@H](NC2=O)CCSC)C(=O)C4=CC5=C(C=C4)OCCO5)N=N3

DOS

IR

Vibrations